N-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine

C16H26BrN — CID 81383416

IUPACN-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine
SMILESCCCCCCCCN[C@@H](C)c1ccccc1Br
InChIInChI=1S/C16H26BrN/c1-3-4-5-6-7-10-13-18-14(2)15-11-8-9-12-16(15)17/h8-9,11-12,14,18H,3-7,10,13H2,1-2H3/t14-/m0/s1
InChIKeyOXYWBTXYVDBQGI-AWEZNQCLSA-N
MW312.29 g/mol
LogP5.46
Rot. Bonds9

About N-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine

N-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine (PubChem CID 81383416) has the molecular formula C16H26BrN and a molecular weight of 312.29 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine
PubChem CID81383416
Molecular FormulaC16H26BrN
Molecular Weight312.29 g/mol
Exact Mass311.12
IUPAC NameN-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine
SMILESCCCCCCCCN[C@@H](C)c1ccccc1Br
InChIInChI=1S/C16H26BrN/c1-3-4-5-6-7-10-13-18-14(2)15-11-8-9-12-16(15)17/h8-9,11-12,14,18H,3-7,10,13H2,1-2H3/t14-/m0/s1
InChIKeyOXYWBTXYVDBQGI-AWEZNQCLSA-N
XLogP5.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.29
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-(2-bromophenyl)ethyl]hexan-1-amine
CID 29285129
N-[1-(2-bromophenyl)ethyl]-7-methyloctan-1-amine
CID 43103321
N-[(1R)-1-(2-methylphenyl)ethyl]heptan-1-amine
CID 81373594
N-[(1R)-1-(2-fluorophenyl)ethyl]heptan-1-amine
CID 81380794
N-[1-(2-methylphenyl)ethyl]pentan-1-amine
CID 43177677
N-[(1R)-1-(2-bromophenyl)ethyl]-3-phenoxypropan-1-amine
CID 81383584
N-[1-(2-hexoxyphenyl)ethyl]octan-1-amine
CID 54807415
N-[1-(2-ethenylphenyl)ethyl]dodecan-1-amine
CID 70498965
N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine
CID 81383315
N-[(1R)-1-phenylethyl]heptan-1-amine
CID 14866487
3-[1-(2-bromophenyl)ethylamino]-N-methylpropane-1-sulfonamide
CID 75442618
N-(1-phenylethyl)octadecan-1-amine;hydrochloride
CID 173151807

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine?
The IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine (CID 81383416) is N-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine.
What is the SMILES notation for N-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine?
The canonical SMILES for N-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine is CCCCCCCCN[C@@H](C)c1ccccc1Br.
What is the InChIKey of N-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine?
The InChIKey is OXYWBTXYVDBQGI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26BrN/c1-3-4-5-6-7-10-13-18-14(2)15-11-8-9-12-16(15)17/h8-9,11-12,14,18H,3-7,10,13H2,1-2H3/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine?
N-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine has a molecular weight of 312.29 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromophenyl)ethyl]octan-1-amine is sourced from PubChem (CID 81383416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).