3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine

C13H20ClNO — CID 115215673

IUPAC3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine
SMILESCOc1c(C)cc(CNCCCCl)cc1C
InChIInChI=1S/C13H20ClNO/c1-10-7-12(9-15-6-4-5-14)8-11(2)13(10)16-3/h7-8,15H,4-6,9H2,1-3H3
InChIKeyQATUFRRLXCTXCI-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.03
Rot. Bonds6

About 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine

3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine (PubChem CID 115215673) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine
PubChem CID115215673
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine
SMILESCOc1c(C)cc(CNCCCCl)cc1C
InChIInChI=1S/C13H20ClNO/c1-10-7-12(9-15-6-4-5-14)8-11(2)13(10)16-3/h7-8,15H,4-6,9H2,1-3H3
InChIKeyQATUFRRLXCTXCI-UHFFFAOYSA-N
XLogP3.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.03
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

5-[(4-methoxy-3,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219065
3-chloro-N-[(3,5-dimethylphenyl)methyl]propan-1-amine
CID 65026271
1-cyclopropyl-N-[(4-methoxy-3,5-dimethylphenyl)methyl]methanamine;hydrochloride
CID 115592095
4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid
CID 115220775
N-[(4-ethoxy-3,5-dimethylphenyl)methyl]propan-1-amine
CID 43276749
N-[(3,5-dimethyl-4-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 63062027
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine
CID 60663332
4-[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]butan-1-ol
CID 115217828
3-[(4-methoxy-3,5-dimethylphenyl)methylamino]propane-1,2-diol
CID 115122151
5-(4-methoxy-3,5-dimethylphenyl)-N-propylpentan-1-amine
CID 83067861
N-[[4-(4-methoxy-3,5-dimethylphenyl)phenyl]methyl]propan-1-amine
CID 83044761
N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine
CID 60889130

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine?
The IUPAC name of 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine (CID 115215673) is 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine is COc1c(C)cc(CNCCCCl)cc1C.
What is the InChIKey of 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine?
The InChIKey is QATUFRRLXCTXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-10-7-12(9-15-6-4-5-14)8-11(2)13(10)16-3/h7-8,15H,4-6,9H2,1-3H3.
What are the key properties of 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine?
3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine has a molecular weight of 241.76 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-methoxy-3,5-dimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115215673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).