N-(2-chloroethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine

C15H24ClNO — CID 115215294

IUPACN-(2-chloroethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine
SMILESCOc1cc(C)c(C(C)(C)CNCCCl)cc1C
InChIInChI=1S/C15H24ClNO/c1-11-9-14(18-5)12(2)8-13(11)15(3,4)10-17-7-6-16/h8-9,17H,6-7,10H2,1-5H3
InChIKeyHRKDEIROHCITBA-UHFFFAOYSA-N
MW269.82 g/mol
LogP3.42
Rot. Bonds6

About N-(2-chloroethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine

N-(2-chloroethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine (PubChem CID 115215294) has the molecular formula C15H24ClNO and a molecular weight of 269.82 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine
PubChem CID115215294
Molecular FormulaC15H24ClNO
Molecular Weight269.82 g/mol
Exact Mass269.15
IUPAC NameN-(2-chloroethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine
SMILESCOc1cc(C)c(C(C)(C)CNCCCl)cc1C
InChIInChI=1S/C15H24ClNO/c1-11-9-14(18-5)12(2)8-13(11)15(3,4)10-17-7-6-16/h8-9,17H,6-7,10H2,1-5H3
InChIKeyHRKDEIROHCITBA-UHFFFAOYSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(bromomethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine
CID 115262540
N'-[2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropyl]propane-1,3-diamine
CID 115197567
N-methyl-N'-[2-methyl-2-(2,4,5-trimethylphenyl)propyl]ethane-1,2-diamine
CID 115196189
N'-[2-methyl-2-(2,4,5-trimethylphenyl)propyl]ethane-1,2-diamine
CID 115195619
N-ethyl-N'-[2-methyl-2-(2,4,5-trimethylphenyl)propyl]ethane-1,2-diamine
CID 115206175
N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline
CID 115214578
N-(bromomethyl)-2-methyl-2-(2,4,5-trimethylphenyl)propan-1-amine
CID 115262574
N-(2-chloroethyl)-2-methyl-2-(2,3,4-trimethylphenyl)propan-1-amine
CID 115215348
1-tert-butyl-4-methoxy-2,5-dimethylbenzene
CID 23345325
N-(2-chloroethyl)-2-(4-ethoxy-3-methylphenyl)-2-methylpropan-1-amine
CID 115215303
2-(5-tert-butyl-4-methoxy-2-methylphenyl)-N,2-dimethylpropan-1-amine
CID 94978960
N'-[2-methyl-2-(2,4,5-trimethylphenyl)propyl]methanediamine
CID 115226401

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine?
The IUPAC name of N-(2-chloroethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine (CID 115215294) is N-(2-chloroethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine is COc1cc(C)c(C(C)(C)CNCCCl)cc1C.
What is the InChIKey of N-(2-chloroethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine?
The InChIKey is HRKDEIROHCITBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO/c1-11-9-14(18-5)12(2)8-13(11)15(3,4)10-17-7-6-16/h8-9,17H,6-7,10H2,1-5H3.
What are the key properties of N-(2-chloroethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine?
N-(2-chloroethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine has a molecular weight of 269.82 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine is sourced from PubChem (CID 115215294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).