5-methyl-4-phenylhex-1-yn-1-amine;hydrochloride

C13H18ClN — CID 21126869

IUPAC5-methyl-4-phenylhex-1-yn-1-amine;hydrochloride
SMILESCC(C)C(CC#CN)c1ccccc1.Cl
InChIInChI=1S/C13H17N.ClH/c1-11(2)13(9-6-10-14)12-7-4-3-5-8-12;/h3-5,7-8,11,13H,9,14H2,1-2H3;1H
InChIKeyYJLANXAFVINYLE-UHFFFAOYSA-N
MW223.75 g/mol
LogP3.16
Rot. Bonds3

About 5-methyl-4-phenylhex-1-yn-1-amine;hydrochloride

5-methyl-4-phenylhex-1-yn-1-amine;hydrochloride (PubChem CID 21126869) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is 5-methyl-4-phenylhex-1-yn-1-amine;hydrochloride.

Molecular Properties

Compound Name5-methyl-4-phenylhex-1-yn-1-amine;hydrochloride
PubChem CID21126869
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC Name5-methyl-4-phenylhex-1-yn-1-amine;hydrochloride
SMILESCC(C)C(CC#CN)c1ccccc1.Cl
InChIInChI=1S/C13H17N.ClH/c1-11(2)13(9-6-10-14)12-7-4-3-5-8-12;/h3-5,7-8,11,13H,9,14H2,1-2H3;1H
InChIKeyYJLANXAFVINYLE-UHFFFAOYSA-N
XLogP3.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-phenylpentanamide
CID 66616845
2,5-dimethyl-4-phenylhexanenitrile
CID 153467297
4-methyl-3-phenylpentanoic acid
CID 3249521
(1-methoxy-3-methylbutan-2-yl)benzene
CID 20593836
N-(3-methyl-2-phenylbutyl)hydroxylamine
CID 15169464
3-methyl-2-phenyl-N-[(1R)-1-pyridin-4-ylethyl]butan-1-amine
CID 107876315
(3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile
CID 102152439
(1-ethoxy-3-methylbutan-2-yl)benzene
CID 67083909
2-amino-N-(3-methyl-2-phenylbutyl)acetamide;hydrochloride
CID 119294102
4-(4-methyl-1-phenylpentan-3-yl)pyridine
CID 19783307
[(2S)-1-(difluoromethoxy)-3-methylbutan-2-yl]benzene
CID 118371685
(6,7-dibromo-2-methylheptan-3-yl)benzene
CID 13067248

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-phenylhex-1-yn-1-amine;hydrochloride?
The IUPAC name of 5-methyl-4-phenylhex-1-yn-1-amine;hydrochloride (CID 21126869) is 5-methyl-4-phenylhex-1-yn-1-amine;hydrochloride.
What is the SMILES notation for 5-methyl-4-phenylhex-1-yn-1-amine;hydrochloride?
The canonical SMILES for 5-methyl-4-phenylhex-1-yn-1-amine;hydrochloride is CC(C)C(CC#CN)c1ccccc1.Cl.
What is the InChIKey of 5-methyl-4-phenylhex-1-yn-1-amine;hydrochloride?
The InChIKey is YJLANXAFVINYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.ClH/c1-11(2)13(9-6-10-14)12-7-4-3-5-8-12;/h3-5,7-8,11,13H,9,14H2,1-2H3;1H.
What are the key properties of 5-methyl-4-phenylhex-1-yn-1-amine;hydrochloride?
5-methyl-4-phenylhex-1-yn-1-amine;hydrochloride has a molecular weight of 223.75 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-phenylhex-1-yn-1-amine;hydrochloride is sourced from PubChem (CID 21126869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).