N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine

C18H26BrNO — CID 115368982

IUPACN-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCC1)c1ccc(Br)cc1OC
InChIInChI=1S/C18H26BrNO/c1-3-12-20-18(14-8-6-4-5-7-9-14)16-11-10-15(19)13-17(16)21-2/h8,10-11,13,18,20H,3-7,9,12H2,1-2H3
InChIKeyAGUDIRYDCOBJCR-UHFFFAOYSA-N
MW352.32 g/mol
LogP5.39
Rot. Bonds6

About N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine

N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine (PubChem CID 115368982) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
PubChem CID115368982
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC NameN-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCC1)c1ccc(Br)cc1OC
InChIInChI=1S/C18H26BrNO/c1-3-12-20-18(14-8-6-4-5-7-9-14)16-11-10-15(19)13-17(16)21-2/h8,10-11,13,18,20H,3-7,9,12H2,1-2H3
InChIKeyAGUDIRYDCOBJCR-UHFFFAOYSA-N
XLogP5.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.32
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-methoxyphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656814
1-(4-bromo-2-methoxyphenyl)-1-(cyclohepten-1-yl)-N-methylmethanamine
CID 115368980
N-[[(1E)-cycloocten-1-yl]-(3,5-dibromophenyl)methyl]propan-1-amine
CID 107977973
N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 106859010
N-[cyclopenten-1-yl-(2-methoxy-5-methylphenyl)methyl]propan-1-amine
CID 62505245
N-[cyclohexen-1-yl-(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 62079043
N-[(5-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656484
N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656448
N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106654774
N-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656754
N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 55196270
N-[(4-bromo-2-methoxyphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 115368935

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine (CID 115368982) is N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine is CCCNC(C1=CCCCCC1)c1ccc(Br)cc1OC.
What is the InChIKey of N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine?
The InChIKey is AGUDIRYDCOBJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-3-12-20-18(14-8-6-4-5-7-9-14)16-11-10-15(19)13-17(16)21-2/h8,10-11,13,18,20H,3-7,9,12H2,1-2H3.
What are the key properties of N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine?
N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine has a molecular weight of 352.32 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methoxyphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine is sourced from PubChem (CID 115368982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).