N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine

C13H16ClN — CID 103916408

IUPACN-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine
SMILESC#CCCCN[C@@H](C)c1ccccc1Cl
InChIInChI=1S/C13H16ClN/c1-3-4-7-10-15-11(2)12-8-5-6-9-13(12)14/h1,5-6,8-9,11,15H,4,7,10H2,2H3/t11-/m0/s1
InChIKeyCUTSTXXPOQEJRD-NSHDSACASA-N
MW221.73 g/mol
LogP3.40
Rot. Bonds5

About N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine

N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine (PubChem CID 103916408) has the molecular formula C13H16ClN and a molecular weight of 221.73 g/mol. Its IUPAC name is N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine
PubChem CID103916408
Molecular FormulaC13H16ClN
Molecular Weight221.73 g/mol
Exact Mass221.10
IUPAC NameN-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine
SMILESC#CCCCN[C@@H](C)c1ccccc1Cl
InChIInChI=1S/C13H16ClN/c1-3-4-7-10-15-11(2)12-8-5-6-9-13(12)14/h1,5-6,8-9,11,15H,4,7,10H2,2H3/t11-/m0/s1
InChIKeyCUTSTXXPOQEJRD-NSHDSACASA-N
XLogP3.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine
CID 60895776
N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28649407
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209435
N-[1-(2-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115666747
N-(1-pyridin-2-ylethyl)pent-4-yn-1-amine
CID 115872152
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-[(1R)-1-(2-bromophenyl)ethyl]but-3-yn-1-amine
CID 81383342
N-[(1S)-1-(2-chlorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 81379336
N-[1-(4-chlorophenyl)ethyl]hex-5-yn-1-amine
CID 115693981

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine?
The IUPAC name of N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine (CID 103916408) is N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine.
What is the SMILES notation for N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine?
The canonical SMILES for N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine is C#CCCCN[C@@H](C)c1ccccc1Cl.
What is the InChIKey of N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine?
The InChIKey is CUTSTXXPOQEJRD-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClN/c1-3-4-7-10-15-11(2)12-8-5-6-9-13(12)14/h1,5-6,8-9,11,15H,4,7,10H2,2H3/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine?
N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine has a molecular weight of 221.73 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine is sourced from PubChem (CID 103916408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).