1-(3-bromophenyl)sulfanylundecan-2-amine

C17H28BrNS — CID 66161373

IUPAC1-(3-bromophenyl)sulfanylundecan-2-amine
SMILESCCCCCCCCCC(N)CSc1cccc(Br)c1
InChIInChI=1S/C17H28BrNS/c1-2-3-4-5-6-7-8-11-16(19)14-20-17-12-9-10-15(18)13-17/h9-10,12-13,16H,2-8,11,14,19H2,1H3
InChIKeyIKSRFHIHZUACFQ-UHFFFAOYSA-N
MW358.39 g/mol
LogP6.01
Rot. Bonds11

About 1-(3-bromophenyl)sulfanylundecan-2-amine

1-(3-bromophenyl)sulfanylundecan-2-amine (PubChem CID 66161373) has the molecular formula C17H28BrNS and a molecular weight of 358.39 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanylundecan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanylundecan-2-amine
PubChem CID66161373
Molecular FormulaC17H28BrNS
Molecular Weight358.39 g/mol
Exact Mass357.11
IUPAC Name1-(3-bromophenyl)sulfanylundecan-2-amine
SMILESCCCCCCCCCC(N)CSc1cccc(Br)c1
InChIInChI=1S/C17H28BrNS/c1-2-3-4-5-6-7-8-11-16(19)14-20-17-12-9-10-15(18)13-17/h9-10,12-13,16H,2-8,11,14,19H2,1H3
InChIKeyIKSRFHIHZUACFQ-UHFFFAOYSA-N
XLogP6.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-bromophenyl)sulfanylundecan-2-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

1-(3-methylphenyl)sulfanyldodecan-2-amine
CID 66087954
1-(3-bromophenyl)sulfanyl-5-methoxypentan-2-amine
CID 114856105
1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine
CID 66158840
1-(3-bromophenyl)sulfanylhexan-2-ylhydrazine
CID 105238265
1-(3-bromophenyl)heptan-1-amine
CID 62602381
1-(3-bromophenyl)tridecan-1-amine
CID 63412351
1-(3-bromophenyl)sulfanylhex-5-yn-2-amine
CID 66159023
1-(3-bromophenyl)hexan-1-amine
CID 62602572
[1-(3-bromophenyl)sulfanyl-4-ethyloctan-2-yl]hydrazine
CID 105238335
1-(3-bromophenyl)sulfanyl-3-(3,4-dimethylphenyl)propan-2-amine
CID 66160000
1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine
CID 82876943
bromobenzene;1-bromo-3-butylsulfanylbenzene
CID 158800951

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanylundecan-2-amine?
The IUPAC name of 1-(3-bromophenyl)sulfanylundecan-2-amine (CID 66161373) is 1-(3-bromophenyl)sulfanylundecan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)sulfanylundecan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)sulfanylundecan-2-amine is CCCCCCCCCC(N)CSc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)sulfanylundecan-2-amine?
The InChIKey is IKSRFHIHZUACFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNS/c1-2-3-4-5-6-7-8-11-16(19)14-20-17-12-9-10-15(18)13-17/h9-10,12-13,16H,2-8,11,14,19H2,1H3.
What are the key properties of 1-(3-bromophenyl)sulfanylundecan-2-amine?
1-(3-bromophenyl)sulfanylundecan-2-amine has a molecular weight of 358.39 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanylundecan-2-amine is sourced from PubChem (CID 66161373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).