4-phenylbut-3-yn-2-amine;hydrochloride

C10H12ClN — CID 146445428

IUPAC4-phenylbut-3-yn-2-amine;hydrochloride
SMILESCC(N)C#Cc1ccccc1.Cl
InChIInChI=1S/C10H11N.ClH/c1-9(11)7-8-10-5-3-2-4-6-10;/h2-6,9H,11H2,1H3;1H
InChIKeyMEMKMQGCRLKNBL-UHFFFAOYSA-N
MW181.67 g/mol
LogP1.81
Rot. Bonds

About 4-phenylbut-3-yn-2-amine;hydrochloride

4-phenylbut-3-yn-2-amine;hydrochloride (PubChem CID 146445428) has the molecular formula C10H12ClN and a molecular weight of 181.67 g/mol. Its IUPAC name is 4-phenylbut-3-yn-2-amine;hydrochloride.

Molecular Properties

Compound Name4-phenylbut-3-yn-2-amine;hydrochloride
PubChem CID146445428
Molecular FormulaC10H12ClN
Molecular Weight181.67 g/mol
Exact Mass181.07
IUPAC Name4-phenylbut-3-yn-2-amine;hydrochloride
SMILESCC(N)C#Cc1ccccc1.Cl
InChIInChI=1S/C10H11N.ClH/c1-9(11)7-8-10-5-3-2-4-6-10;/h2-6,9H,11H2,1H3;1H
InChIKeyMEMKMQGCRLKNBL-UHFFFAOYSA-N
XLogP1.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.67
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-bromobut-1-ynyl]benzene
CID 99864815
(2R)-4-(4-chlorophenyl)but-3-yn-2-amine
CID 58952384
(2S,3R)-5-phenylpent-4-yne-2,3-diol
CID 130992150
2-phenylethynylbenzene;dihydrochloride
CID 174927104
N,N-diethyl-4-phenylbut-3-yn-2-amine
CID 3146070
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1-ethoxy-4-phenylbut-3-yn-2-amine
CID 130700477
N-(4-phenylbut-3-yn-2-yl)formamide
CID 15188374
(2S)-6-phenylhex-5-yn-2-amine
CID 71351501
1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene
CID 102286011
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013

Frequently Asked Questions

What is the IUPAC name of 4-phenylbut-3-yn-2-amine;hydrochloride?
The IUPAC name of 4-phenylbut-3-yn-2-amine;hydrochloride (CID 146445428) is 4-phenylbut-3-yn-2-amine;hydrochloride.
What is the SMILES notation for 4-phenylbut-3-yn-2-amine;hydrochloride?
The canonical SMILES for 4-phenylbut-3-yn-2-amine;hydrochloride is CC(N)C#Cc1ccccc1.Cl.
What is the InChIKey of 4-phenylbut-3-yn-2-amine;hydrochloride?
The InChIKey is MEMKMQGCRLKNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N.ClH/c1-9(11)7-8-10-5-3-2-4-6-10;/h2-6,9H,11H2,1H3;1H.
What are the key properties of 4-phenylbut-3-yn-2-amine;hydrochloride?
4-phenylbut-3-yn-2-amine;hydrochloride has a molecular weight of 181.67 g/mol, XLogP of 1.81, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbut-3-yn-2-amine;hydrochloride is sourced from PubChem (CID 146445428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).