N-[1-(4-chlorophenyl)propan-2-yl]pent-3-yn-1-amine

C14H18ClN — CID 104928140

IUPACN-[1-(4-chlorophenyl)propan-2-yl]pent-3-yn-1-amine
SMILESCC#CCCNC(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN/c1-3-4-5-10-16-12(2)11-13-6-8-14(15)9-7-13/h6-9,12,16H,5,10-11H2,1-2H3
InChIKeyVYSCSKDYARQQGB-UHFFFAOYSA-N
MW235.76 g/mol
LogP3.27
Rot. Bonds5

About N-[1-(4-chlorophenyl)propan-2-yl]pent-3-yn-1-amine

N-[1-(4-chlorophenyl)propan-2-yl]pent-3-yn-1-amine (PubChem CID 104928140) has the molecular formula C14H18ClN and a molecular weight of 235.76 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)propan-2-yl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)propan-2-yl]pent-3-yn-1-amine
PubChem CID104928140
Molecular FormulaC14H18ClN
Molecular Weight235.76 g/mol
Exact Mass235.11
IUPAC NameN-[1-(4-chlorophenyl)propan-2-yl]pent-3-yn-1-amine
SMILESCC#CCCNC(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN/c1-3-4-5-10-16-12(2)11-13-6-8-14(15)9-7-13/h6-9,12,16H,5,10-11H2,1-2H3
InChIKeyVYSCSKDYARQQGB-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.76
LogP ≤ 53.27
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-[1-(4-chlorophenyl)propan-2-yl]pent-3-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-(2-chloroethyl)-1-(4-chlorophenyl)propan-2-amine;hydrochloride
CID 160563522
N-[1-(2-fluorophenyl)propan-2-yl]pent-3-yn-1-amine
CID 114830878
1-(4-chlorophenyl)hept-5-yn-2-ylhydrazine
CID 105197717
N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine
CID 104758049
N-[1-(4-chlorophenyl)propan-2-yl]-4-methoxybutan-1-amine
CID 103910375
(2S)-1-[[(2R)-1-(4-chlorophenyl)propan-2-yl]amino]propan-2-ol
CID 124515229
N-[1-(2,4-dichlorophenyl)ethyl]pent-3-yn-1-amine
CID 104756778
N-[1-(4-chlorophenyl)propan-2-yl]-2-methylbutan-1-amine
CID 43677577
4-[[1-(4-chlorophenyl)propan-2-ylamino]methyl]phenol
CID 43677594
methyl 4-[1-(4-chlorophenyl)propan-2-ylamino]butanoate
CID 103917108
1-(4-chlorophenyl)-N-[2-[2-(dimethylamino)ethoxy]ethyl]propan-2-amine
CID 107094072
N-[1-(4-chlorophenyl)propan-2-yl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 103910607

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)propan-2-yl]pent-3-yn-1-amine?
The IUPAC name of N-[1-(4-chlorophenyl)propan-2-yl]pent-3-yn-1-amine (CID 104928140) is N-[1-(4-chlorophenyl)propan-2-yl]pent-3-yn-1-amine.
What is the SMILES notation for N-[1-(4-chlorophenyl)propan-2-yl]pent-3-yn-1-amine?
The canonical SMILES for N-[1-(4-chlorophenyl)propan-2-yl]pent-3-yn-1-amine is CC#CCCNC(C)Cc1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)propan-2-yl]pent-3-yn-1-amine?
The InChIKey is VYSCSKDYARQQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN/c1-3-4-5-10-16-12(2)11-13-6-8-14(15)9-7-13/h6-9,12,16H,5,10-11H2,1-2H3.
What are the key properties of N-[1-(4-chlorophenyl)propan-2-yl]pent-3-yn-1-amine?
N-[1-(4-chlorophenyl)propan-2-yl]pent-3-yn-1-amine has a molecular weight of 235.76 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)propan-2-yl]pent-3-yn-1-amine is sourced from PubChem (CID 104928140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).