1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine

C15H24BrNS — CID 66054321

IUPAC1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine
SMILESCCCCCC(CSc1ccc(Br)cc1)NCC
InChIInChI=1S/C15H24BrNS/c1-3-5-6-7-14(17-4-2)12-18-15-10-8-13(16)9-11-15/h8-11,14,17H,3-7,12H2,1-2H3
InChIKeyLUGICYJDINZBHV-UHFFFAOYSA-N
MW330.33 g/mol
LogP5.10
Rot. Bonds9

About 1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine

1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine (PubChem CID 66054321) has the molecular formula C15H24BrNS and a molecular weight of 330.33 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine
PubChem CID66054321
Molecular FormulaC15H24BrNS
Molecular Weight330.33 g/mol
Exact Mass329.08
IUPAC Name1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine
SMILESCCCCCC(CSc1ccc(Br)cc1)NCC
InChIInChI=1S/C15H24BrNS/c1-3-5-6-7-14(17-4-2)12-18-15-10-8-13(16)9-11-15/h8-11,14,17H,3-7,12H2,1-2H3
InChIKeyLUGICYJDINZBHV-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.33
LogP ≤ 55.10
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-(4-bromophenyl)sulfanyl-N-ethylhexan-2-amine
CID 66054722
1-(3-bromophenyl)sulfanyl-N-ethyldecan-2-amine
CID 66158840
1-(4-bromophenyl)sulfanyl-N-ethyl-5,5-dimethylhexan-2-amine
CID 66055914
1-(4-bromophenyl)sulfanyl-N-ethyl-4-methylhexan-2-amine
CID 66057294
1-(4-bromophenyl)sulfanylundecan-2-ol
CID 66054287
1-(4-fluorophenyl)sulfanyl-N-propylheptan-2-amine
CID 66066503
1-(4-fluorophenyl)sulfanyl-N-propyloctan-2-amine
CID 66064735
N-ethyl-1-(3-fluorophenyl)sulfanylnonan-2-amine
CID 66071669
1-(4-chlorophenyl)sulfanyl-N-ethyl-6-methylheptan-2-amine
CID 83162227
N-ethyl-1-(2-fluorophenyl)sulfanylnonan-2-amine
CID 66051552
1-(2-chlorophenyl)sulfanyl-N-ethyldecan-2-amine
CID 66140367
1-(4-fluorophenyl)sulfanyl-N-methylnonan-2-amine
CID 66071202

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine (CID 66054321) is 1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine is CCCCCC(CSc1ccc(Br)cc1)NCC.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine?
The InChIKey is LUGICYJDINZBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNS/c1-3-5-6-7-14(17-4-2)12-18-15-10-8-13(16)9-11-15/h8-11,14,17H,3-7,12H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine?
1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine has a molecular weight of 330.33 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-N-ethylheptan-2-amine is sourced from PubChem (CID 66054321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).