1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine

C18H29BrClN — CID 115845773

IUPAC1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine
SMILESCCCCCCCCCCC(NC)c1ccc(Br)cc1Cl
InChIInChI=1S/C18H29BrClN/c1-3-4-5-6-7-8-9-10-11-18(21-2)16-13-12-15(19)14-17(16)20/h12-14,18,21H,3-11H2,1-2H3
InChIKeyRELQBRSBQMJUNS-UHFFFAOYSA-N
MW374.79 g/mol
LogP6.89
Rot. Bonds11

About 1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine

1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine (PubChem CID 115845773) has the molecular formula C18H29BrClN and a molecular weight of 374.79 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine
PubChem CID115845773
Molecular FormulaC18H29BrClN
Molecular Weight374.79 g/mol
Exact Mass373.12
IUPAC Name1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine
SMILESCCCCCCCCCCC(NC)c1ccc(Br)cc1Cl
InChIInChI=1S/C18H29BrClN/c1-3-4-5-6-7-8-9-10-11-18(21-2)16-13-12-15(19)14-17(16)20/h12-14,18,21H,3-11H2,1-2H3
InChIKeyRELQBRSBQMJUNS-UHFFFAOYSA-N
XLogP6.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.79
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-chlorophenyl)-N-methylundecan-1-amine
CID 115846020
1-(4-bromo-2-methylphenyl)-N-methyldecan-1-amine
CID 115831324
1-(4-bromo-2-chlorophenyl)-N-methyloct-7-en-1-amine
CID 107011343
1-(5-bromo-2-methylphenyl)-N-methylheptan-1-amine
CID 115833849
1-(2-chloro-4-methoxyphenyl)-N-methylheptan-1-amine
CID 114752463
(1S)-1-(4-bromo-2-chlorophenyl)hexan-1-amine
CID 171223632
1-(5-bromo-2-methoxyphenyl)-N-methylnonan-1-amine
CID 65448568
1-(2,5-dichlorophenyl)-N-methyldecan-1-amine
CID 65449519
1-(2,5-dichlorophenyl)-N-methylnonan-1-amine
CID 65449520
1-(5-bromo-2-chlorophenyl)-N-ethyloctan-1-amine
CID 115832368
(1R)-1-(4-bromo-2-chlorophenyl)pentan-1-amine;hydrochloride
CID 171204059
1-(2-bromo-4-methylphenyl)-N-methylundecan-1-amine
CID 115845869

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine (CID 115845773) is 1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine is CCCCCCCCCCC(NC)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine?
The InChIKey is RELQBRSBQMJUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrClN/c1-3-4-5-6-7-8-9-10-11-18(21-2)16-13-12-15(19)14-17(16)20/h12-14,18,21H,3-11H2,1-2H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine?
1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine has a molecular weight of 374.79 g/mol, XLogP of 6.89, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-N-methylundecan-1-amine is sourced from PubChem (CID 115845773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).