1-(2-methylphenyl)hex-4-yn-1-amine

C13H17N — CID 104804509

IUPAC1-(2-methylphenyl)hex-4-yn-1-amine
SMILESCC#CCCC(N)c1ccccc1C
InChIInChI=1S/C13H17N/c1-3-4-5-10-13(14)12-9-7-6-8-11(12)2/h6-9,13H,5,10,14H2,1-2H3
InChIKeyNKVIWPJIYYCOKA-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.80
Rot. Bonds3

About 1-(2-methylphenyl)hex-4-yn-1-amine

1-(2-methylphenyl)hex-4-yn-1-amine (PubChem CID 104804509) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 1-(2-methylphenyl)hex-4-yn-1-amine.

Molecular Properties

Compound Name1-(2-methylphenyl)hex-4-yn-1-amine
PubChem CID104804509
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name1-(2-methylphenyl)hex-4-yn-1-amine
SMILESCC#CCCC(N)c1ccccc1C
InChIInChI=1S/C13H17N/c1-3-4-5-10-13(14)12-9-7-6-8-11(12)2/h6-9,13H,5,10,14H2,1-2H3
InChIKeyNKVIWPJIYYCOKA-UHFFFAOYSA-N
XLogP2.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.80
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

1-(4-methylthiophen-3-yl)hex-4-yn-1-amine
CID 104806929
(1S)-4-methyl-1-(2-methylphenyl)pentan-1-amine;hydrochloride
CID 171229467
1-(2-methylphenyl)-3-phenylpropan-1-amine
CID 54919026
1-(2-methylphenyl)-N',N'-dipropylpropane-1,3-diamine
CID 55098115
1-(2-fluoro-4-methylphenyl)hex-4-yn-1-amine
CID 105037331
1-(2-methylphenyl)nonan-1-amine
CID 63412316
(4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride
CID 171229471
(1R)-1-(2-methylphenyl)pent-4-en-1-amine;hydrochloride
CID 171209860
1-(1-benzofuran-2-yl)hex-4-yn-1-amine
CID 104805595
1-(2,5-difluorophenyl)hex-4-yn-1-amine
CID 104805650
1-(3-fluoro-4-methylphenyl)hex-4-yn-1-amine
CID 104804543
N',N'-dimethyl-1-(2-methylphenyl)ethane-1,2-diamine
CID 16782044

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)hex-4-yn-1-amine?
The IUPAC name of 1-(2-methylphenyl)hex-4-yn-1-amine (CID 104804509) is 1-(2-methylphenyl)hex-4-yn-1-amine.
What is the SMILES notation for 1-(2-methylphenyl)hex-4-yn-1-amine?
The canonical SMILES for 1-(2-methylphenyl)hex-4-yn-1-amine is CC#CCCC(N)c1ccccc1C.
What is the InChIKey of 1-(2-methylphenyl)hex-4-yn-1-amine?
The InChIKey is NKVIWPJIYYCOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-3-4-5-10-13(14)12-9-7-6-8-11(12)2/h6-9,13H,5,10,14H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)hex-4-yn-1-amine?
1-(2-methylphenyl)hex-4-yn-1-amine has a molecular weight of 187.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)hex-4-yn-1-amine is sourced from PubChem (CID 104804509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).