2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine

C28H26Cl2N4 — CID 159587223

IUPAC2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine
SMILESCc1ccc(Cl)c(C(N)c2ccccc2)c1.Cc1ccc(Cl)c(C(N=[N+]=[N-])c2ccccc2)c1
InChIInChI=1S/C14H12ClN3.C14H14ClN/c1-10-7-8-13(15)12(9-10)14(17-18-16)11-5-3-2-4-6-11;1-10-7-8-13(15)12(9-10)14(16)11-5-3-2-4-6-11/h2-9,14H,1H3;2-9,14H,16H2,1H3
InChIKeyMJTSEDDOSPNMKC-UHFFFAOYSA-N
MW489.45 g/mol
LogP8.74
Rot. Bonds5

About 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine

2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine (PubChem CID 159587223) has the molecular formula C28H26Cl2N4 and a molecular weight of 489.45 g/mol. Its IUPAC name is 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine.

Molecular Properties

Compound Name2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine
PubChem CID159587223
Molecular FormulaC28H26Cl2N4
Molecular Weight489.45 g/mol
Exact Mass488.15
IUPAC Name2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine
SMILESCc1ccc(Cl)c(C(N)c2ccccc2)c1.Cc1ccc(Cl)c(C(N=[N+]=[N-])c2ccccc2)c1
InChIInChI=1S/C14H12ClN3.C14H14ClN/c1-10-7-8-13(15)12(9-10)14(17-18-16)11-5-3-2-4-6-11;1-10-7-8-13(15)12(9-10)14(16)11-5-3-2-4-6-11/h2-9,14H,1H3;2-9,14H,16H2,1H3
InChIKeyMJTSEDDOSPNMKC-UHFFFAOYSA-N
XLogP8.74
TPSA74.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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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Related Compounds

(2-chloro-5-methylphenyl)-phenylmethanamine;hydrochloride
CID 167531061
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
2-[(S)-amino(phenyl)methyl]-4-methylphenol
CID 131560802
[azido(phenyl)methyl]benzene;molecular hydrogen
CID 167689776
(4-chloro-3-methylphenyl)-phenylmethanamine
CID 71247470
(2-chloro-4-methylphenyl)-(3-chlorophenyl)methanamine
CID 106857071
(3-chlorophenyl)-(2-fluoro-5-methylphenyl)methanamine
CID 62789986
(2-chloro-5-fluorophenyl)-(3-ethoxyphenyl)methanamine
CID 105394638
(2R)-1-azido-1-phenylpropan-2-amine
CID 118411737
(4-chloronaphthalen-1-yl)-phenylmethanamine
CID 79597515
4-[azido(phenyl)methyl]phenol
CID 134907898
(2,5-dimethylphenyl)-(4-ethylphenyl)methanamine
CID 43198611

Frequently Asked Questions

What is the IUPAC name of 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine?
The IUPAC name of 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine (CID 159587223) is 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine.
What is the SMILES notation for 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine?
The canonical SMILES for 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine is Cc1ccc(Cl)c(C(N)c2ccccc2)c1.Cc1ccc(Cl)c(C(N=[N+]=[N-])c2ccccc2)c1.
What is the InChIKey of 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine?
The InChIKey is MJTSEDDOSPNMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3.C14H14ClN/c1-10-7-8-13(15)12(9-10)14(17-18-16)11-5-3-2-4-6-11;1-10-7-8-13(15)12(9-10)14(16)11-5-3-2-4-6-11/h2-9,14H,1H3;2-9,14H,16H2,1H3.
What are the key properties of 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine?
2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine has a molecular weight of 489.45 g/mol, XLogP of 8.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[azido(phenyl)methyl]-1-chloro-4-methylbenzene;(2-chloro-5-methylphenyl)-phenylmethanamine is sourced from PubChem (CID 159587223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).