2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine

C17H26BrNS — CID 64632982

IUPAC2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine
SMILESCCCNC1CCCCCCC1Sc1cccc(Br)c1
InChIInChI=1S/C17H26BrNS/c1-2-12-19-16-10-5-3-4-6-11-17(16)20-15-9-7-8-14(18)13-15/h7-9,13,16-17,19H,2-6,10-12H2,1H3
InChIKeyBBLTZJFAKWTRFY-UHFFFAOYSA-N
MW356.37 g/mol
LogP5.63
Rot. Bonds5

About 2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine

2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine (PubChem CID 64632982) has the molecular formula C17H26BrNS and a molecular weight of 356.37 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine
PubChem CID64632982
Molecular FormulaC17H26BrNS
Molecular Weight356.37 g/mol
Exact Mass355.10
IUPAC Name2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine
SMILESCCCNC1CCCCCCC1Sc1cccc(Br)c1
InChIInChI=1S/C17H26BrNS/c1-2-12-19-16-10-5-3-4-6-11-17(16)20-15-9-7-8-14(18)13-15/h7-9,13,16-17,19H,2-6,10-12H2,1H3
InChIKeyBBLTZJFAKWTRFY-UHFFFAOYSA-N
XLogP5.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.37
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromophenyl)sulfanyl-2-methyl-N-propylcyclopentan-1-amine
CID 64906963
2-(3-methoxyphenyl)sulfanyl-N-propylcyclohexan-1-amine
CID 64619129
2-phenylsulfanyl-N-propylcyclopentan-1-amine
CID 22486376
2-(3,4-dimethylphenyl)sulfanyl-N-propylcyclohexan-1-amine
CID 64647989
2-(2-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine
CID 64614544
5-(3-bromophenyl)sulfanyl-2,2-dimethyl-N-propylcyclopentan-1-amine
CID 79862668
2-(3-bromophenyl)sulfanyl-N-ethyl-4-methylcyclohexan-1-amine
CID 64632990
2-(4-methoxyphenyl)sulfanyl-N-propylcycloheptan-1-amine
CID 64621896
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-propylcyclopentan-1-amine
CID 64648465
trans-(1S,2S)-2-(3-bromophenyl)sulfanylcyclohexan-1-ol
CID 67808949
2-(3,4-dimethylphenyl)sulfanyl-N-ethylcyclooctan-1-amine
CID 64648566
2-(2,5-difluorophenyl)sulfanyl-N-propylcyclooctan-1-amine
CID 64648677

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine (CID 64632982) is 2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine is CCCNC1CCCCCCC1Sc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine?
The InChIKey is BBLTZJFAKWTRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNS/c1-2-12-19-16-10-5-3-4-6-11-17(16)20-15-9-7-8-14(18)13-15/h7-9,13,16-17,19H,2-6,10-12H2,1H3.
What are the key properties of 2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine?
2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine has a molecular weight of 356.37 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-N-propylcyclooctan-1-amine is sourced from PubChem (CID 64632982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).