N-[2-(2-chlorophenyl)sulfanylethyl]-3,3-dimethylbutan-1-amine

C14H22ClNS — CID 55196682

IUPACN-[2-(2-chlorophenyl)sulfanylethyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCCSc1ccccc1Cl
InChIInChI=1S/C14H22ClNS/c1-14(2,3)8-9-16-10-11-17-13-7-5-4-6-12(13)15/h4-7,16H,8-11H2,1-3H3
InChIKeyGBUNMGQQYIGJDP-UHFFFAOYSA-N
MW271.86 g/mol
LogP4.46
Rot. Bonds6

About N-[2-(2-chlorophenyl)sulfanylethyl]-3,3-dimethylbutan-1-amine

N-[2-(2-chlorophenyl)sulfanylethyl]-3,3-dimethylbutan-1-amine (PubChem CID 55196682) has the molecular formula C14H22ClNS and a molecular weight of 271.86 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)sulfanylethyl]-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)sulfanylethyl]-3,3-dimethylbutan-1-amine
PubChem CID55196682
Molecular FormulaC14H22ClNS
Molecular Weight271.86 g/mol
Exact Mass271.12
IUPAC NameN-[2-(2-chlorophenyl)sulfanylethyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCCSc1ccccc1Cl
InChIInChI=1S/C14H22ClNS/c1-14(2,3)8-9-16-10-11-17-13-7-5-4-6-12(13)15/h4-7,16H,8-11H2,1-3H3
InChIKeyGBUNMGQQYIGJDP-UHFFFAOYSA-N
XLogP4.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.86
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)sulfanylethyl]-3,3-dimethylbutan-1-amine?
The IUPAC name of N-[2-(2-chlorophenyl)sulfanylethyl]-3,3-dimethylbutan-1-amine (CID 55196682) is N-[2-(2-chlorophenyl)sulfanylethyl]-3,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)sulfanylethyl]-3,3-dimethylbutan-1-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)sulfanylethyl]-3,3-dimethylbutan-1-amine is CC(C)(C)CCNCCSc1ccccc1Cl.
What is the InChIKey of N-[2-(2-chlorophenyl)sulfanylethyl]-3,3-dimethylbutan-1-amine?
The InChIKey is GBUNMGQQYIGJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNS/c1-14(2,3)8-9-16-10-11-17-13-7-5-4-6-12(13)15/h4-7,16H,8-11H2,1-3H3.
What are the key properties of N-[2-(2-chlorophenyl)sulfanylethyl]-3,3-dimethylbutan-1-amine?
N-[2-(2-chlorophenyl)sulfanylethyl]-3,3-dimethylbutan-1-amine has a molecular weight of 271.86 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)sulfanylethyl]-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 55196682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).