N-benzyl-1-(3-methylphenyl)but-3-yn-2-amine

C18H19N — CID 170413441

IUPACN-benzyl-1-(3-methylphenyl)but-3-yn-2-amine
SMILESC#CC(Cc1cccc(C)c1)NCc1ccccc1
InChIInChI=1S/C18H19N/c1-3-18(13-17-11-7-8-15(2)12-17)19-14-16-9-5-4-6-10-16/h1,4-12,18-19H,13-14H2,2H3
InChIKeyRMJFKFKWTMQWEN-UHFFFAOYSA-N
MW249.36 g/mol
LogP3.33
Rot. Bonds5

About N-benzyl-1-(3-methylphenyl)but-3-yn-2-amine

N-benzyl-1-(3-methylphenyl)but-3-yn-2-amine (PubChem CID 170413441) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is N-benzyl-1-(3-methylphenyl)but-3-yn-2-amine.

Molecular Properties

Compound NameN-benzyl-1-(3-methylphenyl)but-3-yn-2-amine
PubChem CID170413441
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC NameN-benzyl-1-(3-methylphenyl)but-3-yn-2-amine
SMILESC#CC(Cc1cccc(C)c1)NCc1ccccc1
InChIInChI=1S/C18H19N/c1-3-18(13-17-11-7-8-15(2)12-17)19-14-16-9-5-4-6-10-16/h1,4-12,18-19H,13-14H2,2H3
InChIKeyRMJFKFKWTMQWEN-UHFFFAOYSA-N
XLogP3.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.33
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-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329
5-(3-methylphenyl)pent-1-yn-3-ylhydrazine
CID 105315673
N"-[(3-methylphenyl)methyl]methanetriamine
CID 144552123
2-benzyl-3-(3-methylphenyl)-N-propan-2-ylpropan-1-amine
CID 63496188
3-[(3-methylphenyl)methylamino]-3-phenylpropanenitrile
CID 62780389
1-(3-methylphenyl)-N-propylpent-4-yn-2-amine
CID 62235336
2,2-dimethyl-N-[(3-methylphenyl)methyl]-1-phenylpropan-1-amine
CID 43433325
1,1-difluoro-N-methyl-3-(3-methylphenyl)propan-2-amine
CID 103759785
2-methyl-N-[(3-methylphenyl)methyl]pentan-3-amine
CID 43768749
N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine
CID 114160786
(1R)-2-[[(2R)-1-(3-methylphenyl)propan-2-yl]amino]-1-phenylethanol
CID 54165466
N-[(3-methylphenyl)methyl]heptan-3-amine
CID 63946684

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(3-methylphenyl)but-3-yn-2-amine?
The IUPAC name of N-benzyl-1-(3-methylphenyl)but-3-yn-2-amine (CID 170413441) is N-benzyl-1-(3-methylphenyl)but-3-yn-2-amine.
What is the SMILES notation for N-benzyl-1-(3-methylphenyl)but-3-yn-2-amine?
The canonical SMILES for N-benzyl-1-(3-methylphenyl)but-3-yn-2-amine is C#CC(Cc1cccc(C)c1)NCc1ccccc1.
What is the InChIKey of N-benzyl-1-(3-methylphenyl)but-3-yn-2-amine?
The InChIKey is RMJFKFKWTMQWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N/c1-3-18(13-17-11-7-8-15(2)12-17)19-14-16-9-5-4-6-10-16/h1,4-12,18-19H,13-14H2,2H3.
What are the key properties of N-benzyl-1-(3-methylphenyl)but-3-yn-2-amine?
N-benzyl-1-(3-methylphenyl)but-3-yn-2-amine has a molecular weight of 249.36 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(3-methylphenyl)but-3-yn-2-amine is sourced from PubChem (CID 170413441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).