3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine

C14H22ClNS — CID 79229117

IUPAC3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCCl)CCSc1ccccc1
InChIInChI=1S/C14H22ClNS/c1-13(2)16(10-6-9-15)11-12-17-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyWEMVPQAKCYEQCR-UHFFFAOYSA-N
MW271.86 g/mol
LogP4.12
Rot. Bonds8

About 3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine

3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine (PubChem CID 79229117) has the molecular formula C14H22ClNS and a molecular weight of 271.86 g/mol. Its IUPAC name is 3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine
PubChem CID79229117
Molecular FormulaC14H22ClNS
Molecular Weight271.86 g/mol
Exact Mass271.12
IUPAC Name3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCCl)CCSc1ccccc1
InChIInChI=1S/C14H22ClNS/c1-13(2)16(10-6-9-15)11-12-17-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3
InChIKeyWEMVPQAKCYEQCR-UHFFFAOYSA-N
XLogP4.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.86
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-N'-(3-phenylsulfanylpropyl)-N'-propan-2-ylethane-1,2-diamine
CID 118584851
3-[2-(4-fluorophenyl)sulfanylethyl-propan-2-ylamino]propan-1-ol
CID 62016181
3-[ethyl(2-phenylsulfanylethyl)amino]butanoic acid
CID 79228922
N-(2-methoxyethyl)-N-(2-phenylsulfanylethyl)butan-2-amine
CID 78993247
N-benzyl-N-(2-chloroethyl)-4-phenylsulfanylbutan-2-amine
CID 88974044
3-chloro-N-(2-methoxyethyl)-N-propan-2-ylpropan-1-amine
CID 63389217
N,N,N',N'-tetrakis(2-phenylsulfanylethyl)ethane-1,2-diamine
CID 15762909
2-methyl-6-phenylsulfanylhexan-3-ol
CID 79228840
3-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 102859696
N-(3-chloropropyl)-N-propan-2-yldecan-1-amine
CID 55183302
N-ethyl-2-methyl-N-(2-phenylsulfanylethyl)butan-1-amine
CID 79481980
N'-methyl-N'-(2-phenylsulfanylethyl)-N-propan-2-ylethane-1,2-diamine
CID 79221911

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine (CID 79229117) is 3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine is CC(C)N(CCCCl)CCSc1ccccc1.
What is the InChIKey of 3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine?
The InChIKey is WEMVPQAKCYEQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNS/c1-13(2)16(10-6-9-15)11-12-17-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3.
What are the key properties of 3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine?
3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine has a molecular weight of 271.86 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-phenylsulfanylethyl)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 79229117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).