2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;1-chloro-2-[chloro(phenyl)methyl]-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine;(2-chloro-5-methylphenyl)-phenylmethanol;methane;2,6,10,14-tetramethylhexadecane

C77H97Cl5N4O — CID 161429550

IUPAC2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;1-chloro-2-[chloro(phenyl)methyl]-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine;(2-chloro-5-methylphenyl)-phenylmethanol;methane;2,6,10,14-tetramethylhexadecane
SMILESC.CCC(C)CCCC(C)CCCC(C)CCCC(C)C.Cc1ccc(Cl)c(C(Cl)c2ccccc2)c1.Cc1ccc(Cl)c(C(N)c2ccccc2)c1.Cc1ccc(Cl)c(C(N=[N+]=[N-])c2ccccc2)c1.Cc1ccc(Cl)c(C(O)c2ccccc2)c1
InChIInChI=1S/C20H42.C14H12Cl2.C14H12ClN3.C14H14ClN.C14H13ClO.CH4/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3;1-10-7-8-13(15)12(9-10)14(16)11-5-3-2-4-6-11;1-10-7-8-13(15)12(9-10)14(17-18-16)11-5-3-2-4-6-11;2*1-10-7-8-13(15)12(9-10)14(16)11-5-3-2-4-6-11;/h17-20H,7-16H2,1-6H3;2-9,14H,1H3;2-9,14H,1H3;2-9,14H,16H2,1H3;2-9,14,16H,1H3;1H4
InChIKeyVXVDDGYTRSDDBM-UHFFFAOYSA-N
MW1271.91 g/mol
LogP25.56
Rot. Bonds22

About 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;1-chloro-2-[chloro(phenyl)methyl]-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine;(2-chloro-5-methylphenyl)-phenylmethanol;methane;2,6,10,14-tetramethylhexadecane

2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;1-chloro-2-[chloro(phenyl)methyl]-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine;(2-chloro-5-methylphenyl)-phenylmethanol;methane;2,6,10,14-tetramethylhexadecane (PubChem CID 161429550) has the molecular formula C77H97Cl5N4O and a molecular weight of 1271.91 g/mol. Its IUPAC name is 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;1-chloro-2-[chloro(phenyl)methyl]-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine;(2-chloro-5-methylphenyl)-phenylmethanol;methane;2,6,10,14-tetramethylhexadecane.

Molecular Properties

Compound Name2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;1-chloro-2-[chloro(phenyl)methyl]-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine;(2-chloro-5-methylphenyl)-phenylmethanol;methane;2,6,10,14-tetramethylhexadecane
PubChem CID161429550
Molecular FormulaC77H97Cl5N4O
Molecular Weight1271.91 g/mol
Exact Mass1268.61
IUPAC Name2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;1-chloro-2-[chloro(phenyl)methyl]-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine;(2-chloro-5-methylphenyl)-phenylmethanol;methane;2,6,10,14-tetramethylhexadecane
SMILESC.CCC(C)CCCC(C)CCCC(C)CCCC(C)C.Cc1ccc(Cl)c(C(Cl)c2ccccc2)c1.Cc1ccc(Cl)c(C(N)c2ccccc2)c1.Cc1ccc(Cl)c(C(N=[N+]=[N-])c2ccccc2)c1.Cc1ccc(Cl)c(C(O)c2ccccc2)c1
InChIInChI=1S/C20H42.C14H12Cl2.C14H12ClN3.C14H14ClN.C14H13ClO.CH4/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3;1-10-7-8-13(15)12(9-10)14(16)11-5-3-2-4-6-11;1-10-7-8-13(15)12(9-10)14(17-18-16)11-5-3-2-4-6-11;2*1-10-7-8-13(15)12(9-10)14(16)11-5-3-2-4-6-11;/h17-20H,7-16H2,1-6H3;2-9,14H,1H3;2-9,14H,1H3;2-9,14H,16H2,1H3;2-9,14,16H,1H3;1H4
InChIKeyVXVDDGYTRSDDBM-UHFFFAOYSA-N
XLogP25.56
TPSA95.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001271.91
LogP ≤ 525.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;1-chloro-2-[chloro(phenyl)methyl]-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine;(2-chloro-5-methylphenyl)-phenylmethanol;methane;2,6,10,14-tetramethylhexadecane?
The IUPAC name of 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;1-chloro-2-[chloro(phenyl)methyl]-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine;(2-chloro-5-methylphenyl)-phenylmethanol;methane;2,6,10,14-tetramethylhexadecane (CID 161429550) is 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;1-chloro-2-[chloro(phenyl)methyl]-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine;(2-chloro-5-methylphenyl)-phenylmethanol;methane;2,6,10,14-tetramethylhexadecane.
What is the SMILES notation for 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;1-chloro-2-[chloro(phenyl)methyl]-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine;(2-chloro-5-methylphenyl)-phenylmethanol;methane;2,6,10,14-tetramethylhexadecane?
The canonical SMILES for 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;1-chloro-2-[chloro(phenyl)methyl]-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine;(2-chloro-5-methylphenyl)-phenylmethanol;methane;2,6,10,14-tetramethylhexadecane is C.CCC(C)CCCC(C)CCCC(C)CCCC(C)C.Cc1ccc(Cl)c(C(Cl)c2ccccc2)c1.Cc1ccc(Cl)c(C(N)c2ccccc2)c1.Cc1ccc(Cl)c(C(N=[N+]=[N-])c2ccccc2)c1.Cc1ccc(Cl)c(C(O)c2ccccc2)c1.
What is the InChIKey of 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;1-chloro-2-[chloro(phenyl)methyl]-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine;(2-chloro-5-methylphenyl)-phenylmethanol;methane;2,6,10,14-tetramethylhexadecane?
The InChIKey is VXVDDGYTRSDDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42.C14H12Cl2.C14H12ClN3.C14H14ClN.C14H13ClO.CH4/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3;1-10-7-8-13(15)12(9-10)14(16)11-5-3-2-4-6-11;1-10-7-8-13(15)12(9-10)14(17-18-16)11-5-3-2-4-6-11;2*1-10-7-8-13(15)12(9-10)14(16)11-5-3-2-4-6-11;/h17-20H,7-16H2,1-6H3;2-9,14H,1H3;2-9,14H,1H3;2-9,14H,16H2,1H3;2-9,14,16H,1H3;1H4.
What are the key properties of 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;1-chloro-2-[chloro(phenyl)methyl]-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine;(2-chloro-5-methylphenyl)-phenylmethanol;methane;2,6,10,14-tetramethylhexadecane?
2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;1-chloro-2-[chloro(phenyl)methyl]-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine;(2-chloro-5-methylphenyl)-phenylmethanol;methane;2,6,10,14-tetramethylhexadecane has a molecular weight of 1271.91 g/mol, XLogP of 25.56, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;1-chloro-2-[chloro(phenyl)methyl]-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine;(2-chloro-5-methylphenyl)-phenylmethanol;methane;2,6,10,14-tetramethylhexadecane is sourced from PubChem (CID 161429550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).