1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine

C15H24ClNO — CID 106858855

IUPAC1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine
SMILESCCCNC(CCCOC)c1ccc(C)cc1Cl
InChIInChI=1S/C15H24ClNO/c1-4-9-17-15(6-5-10-18-3)13-8-7-12(2)11-14(13)16/h7-8,11,15,17H,4-6,9-10H2,1-3H3
InChIKeyJVUHXIRJBALZNG-UHFFFAOYSA-N
MW269.82 g/mol
LogP4.12
Rot. Bonds8

About 1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine

1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine (PubChem CID 106858855) has the molecular formula C15H24ClNO and a molecular weight of 269.82 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine
PubChem CID106858855
Molecular FormulaC15H24ClNO
Molecular Weight269.82 g/mol
Exact Mass269.15
IUPAC Name1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine
SMILESCCCNC(CCCOC)c1ccc(C)cc1Cl
InChIInChI=1S/C15H24ClNO/c1-4-9-17-15(6-5-10-18-3)13-8-7-12(2)11-14(13)16/h7-8,11,15,17H,4-6,9-10H2,1-3H3
InChIKeyJVUHXIRJBALZNG-UHFFFAOYSA-N
XLogP4.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-4-methylphenyl)-N-propyloctan-1-amine
CID 106857214
1-(2-chloro-4-methylphenyl)-4-methyl-N-propylpentan-1-amine
CID 106857235
1-(2-chloro-4-methylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 106858377
1-(2-chloro-5-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
CID 105394999
1-(2-chloro-4-methylphenyl)-5-methoxy-N-propylpentan-2-amine
CID 106866613
1-(4-chloro-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine
CID 105054934
1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine
CID 106857215
1-(2-chloro-4-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine
CID 55152994
N-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine
CID 105008686
1-(4-bromo-2-chlorophenyl)-N'-(2-methoxyethyl)-N'-methyl-N-propylpropane-1,3-diamine
CID 82778438
4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine
CID 65092172
1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
CID 105054857

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine (CID 106858855) is 1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine is CCCNC(CCCOC)c1ccc(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine?
The InChIKey is JVUHXIRJBALZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO/c1-4-9-17-15(6-5-10-18-3)13-8-7-12(2)11-14(13)16/h7-8,11,15,17H,4-6,9-10H2,1-3H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine?
1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine has a molecular weight of 269.82 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine is sourced from PubChem (CID 106858855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).