1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine

C17H28BrNO — CID 114752425

IUPAC1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine
SMILESCCCCCCC(NCCC)c1ccc(OC)c(Br)c1
InChIInChI=1S/C17H28BrNO/c1-4-6-7-8-9-16(19-12-5-2)14-10-11-17(20-3)15(18)13-14/h10-11,13,16,19H,4-9,12H2,1-3H3
InChIKeyJRZJSZKXLNHNFT-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.47
Rot. Bonds10

About 1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine

1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine (PubChem CID 114752425) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine
PubChem CID114752425
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine
SMILESCCCCCCC(NCCC)c1ccc(OC)c(Br)c1
InChIInChI=1S/C17H28BrNO/c1-4-6-7-8-9-16(19-12-5-2)14-10-11-17(20-3)15(18)13-14/h10-11,13,16,19H,4-9,12H2,1-3H3
InChIKeyJRZJSZKXLNHNFT-UHFFFAOYSA-N
XLogP5.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.47
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-(3,4-dimethoxyphenyl)-N-propylheptan-1-amine
CID 63414063
1-(3-methoxy-4-methylphenyl)-N-propyloctan-1-amine
CID 115832136
2-bromo-4-(1-bromodecyl)-1-methoxybenzene
CID 65426016
N-[1-(3-bromo-4-methoxyphenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 105013061
1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine
CID 105056855
1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine
CID 105054751
1-(3,4-dimethoxyphenyl)-N-propylbutan-1-amine
CID 43494599
1-(3-bromophenyl)-N-propyldecan-1-amine
CID 63413098
1-(3-bromo-4-chlorophenyl)-N-propylpentan-1-amine
CID 115567747
N-[1-(3-bromo-4-methoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207350
N-[1-(3-bromo-4-methoxyphenyl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 105030364
1-(3-bromo-4-methoxyphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 65156181

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine (CID 114752425) is 1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine is CCCCCCC(NCCC)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine?
The InChIKey is JRZJSZKXLNHNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-4-6-7-8-9-16(19-12-5-2)14-10-11-17(20-3)15(18)13-14/h10-11,13,16,19H,4-9,12H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine?
1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine has a molecular weight of 342.32 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-propylheptan-1-amine is sourced from PubChem (CID 114752425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).