1-(2-methylphenyl)oct-7-yn-3-amine

C15H21N — CID 105179672

IUPAC1-(2-methylphenyl)oct-7-yn-3-amine
SMILESC#CCCCC(N)CCc1ccccc1C
InChIInChI=1S/C15H21N/c1-3-4-5-10-15(16)12-11-14-9-7-6-8-13(14)2/h1,6-9,15H,4-5,10-12,16H2,2H3
InChIKeyQCMPVGUOVZOZPB-UHFFFAOYSA-N
MW215.34 g/mol
LogP3.06
Rot. Bonds6

About 1-(2-methylphenyl)oct-7-yn-3-amine

1-(2-methylphenyl)oct-7-yn-3-amine (PubChem CID 105179672) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is 1-(2-methylphenyl)oct-7-yn-3-amine.

Molecular Properties

Compound Name1-(2-methylphenyl)oct-7-yn-3-amine
PubChem CID105179672
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name1-(2-methylphenyl)oct-7-yn-3-amine
SMILESC#CCCCC(N)CCc1ccccc1C
InChIInChI=1S/C15H21N/c1-3-4-5-10-15(16)12-11-14-9-7-6-8-13(14)2/h1,6-9,15H,4-5,10-12,16H2,2H3
InChIKeyQCMPVGUOVZOZPB-UHFFFAOYSA-N
XLogP3.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 53.06
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'}

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Related Compounds

1-(2-methylphenyl)heptan-3-amine
CID 105125604
1-(2-chlorophenyl)-4-(2-methylphenyl)butan-2-amine
CID 62367436
4,4-dimethyl-1-(2-methylphenyl)pentan-3-amine
CID 43175879
4-methyl-1-(2-methylphenyl)pentan-3-amine
CID 43175902
1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877
1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene
CID 115870730
2-methyl-6-(2-methylphenyl)hexan-3-amine
CID 64505350
1-(2-methylphenyl)hept-6-yn-3-one
CID 105100824
1-cyclobutyl-3-(2-methylphenyl)propan-1-amine
CID 105187525
dec-9-yn-4-amine
CID 64505072
1-(5-bromothiophen-2-yl)-4-(2-methylphenyl)butan-2-amine
CID 105134771
7-(2-methylphenyl)heptane-1,6-diamine
CID 154389351

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)oct-7-yn-3-amine?
The IUPAC name of 1-(2-methylphenyl)oct-7-yn-3-amine (CID 105179672) is 1-(2-methylphenyl)oct-7-yn-3-amine.
What is the SMILES notation for 1-(2-methylphenyl)oct-7-yn-3-amine?
The canonical SMILES for 1-(2-methylphenyl)oct-7-yn-3-amine is C#CCCCC(N)CCc1ccccc1C.
What is the InChIKey of 1-(2-methylphenyl)oct-7-yn-3-amine?
The InChIKey is QCMPVGUOVZOZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N/c1-3-4-5-10-15(16)12-11-14-9-7-6-8-13(14)2/h1,6-9,15H,4-5,10-12,16H2,2H3.
What are the key properties of 1-(2-methylphenyl)oct-7-yn-3-amine?
1-(2-methylphenyl)oct-7-yn-3-amine has a molecular weight of 215.34 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)oct-7-yn-3-amine is sourced from PubChem (CID 105179672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).