N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine

C12H18ClNS — CID 28649407

IUPACN-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
SMILESCSCCCN[C@H](C)c1ccccc1Cl
InChIInChI=1S/C12H18ClNS/c1-10(14-8-5-9-15-2)11-6-3-4-7-12(11)13/h3-4,6-7,10,14H,5,8-9H2,1-2H3/t10-/m1/s1
InChIKeyKHMJCWRWVZVTOZ-SNVBAGLBSA-N
MW243.80 g/mol
LogP3.74
Rot. Bonds6

About N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine

N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine (PubChem CID 28649407) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
PubChem CID28649407
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC NameN-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
SMILESCSCCCN[C@H](C)c1ccccc1Cl
InChIInChI=1S/C12H18ClNS/c1-10(14-8-5-9-15-2)11-6-3-4-7-12(11)13/h3-4,6-7,10,14H,5,8-9H2,1-2H3/t10-/m1/s1
InChIKeyKHMJCWRWVZVTOZ-SNVBAGLBSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.74
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

N-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115666747
N-[1-(2-methylphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43181577
N-[(1R)-1-(2-methylphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28653117
N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 63983384
N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine
CID 60895776
N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine
CID 103916408
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209435
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657896
3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propane-1-sulfonamide
CID 94036457
(1S)-1-(2-chlorophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 81379566
methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate
CID 60694137
N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 81379336

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine (CID 28649407) is N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine is CSCCCN[C@H](C)c1ccccc1Cl.
What is the InChIKey of N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine?
The InChIKey is KHMJCWRWVZVTOZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-10(14-8-5-9-15-2)11-6-3-4-7-12(11)13/h3-4,6-7,10,14H,5,8-9H2,1-2H3/t10-/m1/s1.
What are the key properties of N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine?
N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine has a molecular weight of 243.80 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 28649407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).