N-methyl-1-(2-methylphenyl)pent-4-yn-1-amine

C13H17N — CID 63657700

IUPACN-methyl-1-(2-methylphenyl)pent-4-yn-1-amine
SMILESC#CCCC(NC)c1ccccc1C
InChIInChI=1S/C13H17N/c1-4-5-10-13(14-3)12-9-7-6-8-11(12)2/h1,6-9,13-14H,5,10H2,2-3H3
InChIKeyNXHLKQQLVHJDIR-UHFFFAOYSA-N
MW187.29 g/mol
LogP2.67
Rot. Bonds4

About N-methyl-1-(2-methylphenyl)pent-4-yn-1-amine

N-methyl-1-(2-methylphenyl)pent-4-yn-1-amine (PubChem CID 63657700) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is N-methyl-1-(2-methylphenyl)pent-4-yn-1-amine.

Molecular Properties

Compound NameN-methyl-1-(2-methylphenyl)pent-4-yn-1-amine
PubChem CID63657700
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC NameN-methyl-1-(2-methylphenyl)pent-4-yn-1-amine
SMILESC#CCCC(NC)c1ccccc1C
InChIInChI=1S/C13H17N/c1-4-5-10-13(14-3)12-9-7-6-8-11(12)2/h1,6-9,13-14H,5,10H2,2-3H3
InChIKeyNXHLKQQLVHJDIR-UHFFFAOYSA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.67
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

N-methyl-1-(2-methylphenyl)-3-(4-methylphenyl)propan-1-amine
CID 105094431
N-methyl-1-quinolin-8-ylpent-4-yn-1-amine
CID 105148985
N-methyl-1-(2-methylphenyl)-2-phenylethanamine
CID 60819180
N,3,3-trimethyl-1-(2-methylphenyl)butan-1-amine
CID 63891299
1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine
CID 105033715
N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine
CID 63192498
N-methyl-1-quinolin-5-ylpent-4-yn-1-amine
CID 105149256
N,N'-dimethyl-N'-(3-methylbutan-2-yl)-1-(2-methylphenyl)propane-1,3-diamine
CID 62628726
N-methyl-1-(2-methylphenyl)-3-pyridin-2-ylpropan-1-amine
CID 105094755
1-(2,5-dibromophenyl)-N-methylpent-4-yn-1-amine
CID 115859658
1-(2-methoxy-4-methylphenyl)-N-methylpent-4-yn-1-amine
CID 106791784
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methylphenyl)pent-4-yn-1-amine?
The IUPAC name of N-methyl-1-(2-methylphenyl)pent-4-yn-1-amine (CID 63657700) is N-methyl-1-(2-methylphenyl)pent-4-yn-1-amine.
What is the SMILES notation for N-methyl-1-(2-methylphenyl)pent-4-yn-1-amine?
The canonical SMILES for N-methyl-1-(2-methylphenyl)pent-4-yn-1-amine is C#CCCC(NC)c1ccccc1C.
What is the InChIKey of N-methyl-1-(2-methylphenyl)pent-4-yn-1-amine?
The InChIKey is NXHLKQQLVHJDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-4-5-10-13(14-3)12-9-7-6-8-11(12)2/h1,6-9,13-14H,5,10H2,2-3H3.
What are the key properties of N-methyl-1-(2-methylphenyl)pent-4-yn-1-amine?
N-methyl-1-(2-methylphenyl)pent-4-yn-1-amine has a molecular weight of 187.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methylphenyl)pent-4-yn-1-amine is sourced from PubChem (CID 63657700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).