N-[cyclopropyl-(4-methylphenyl)methyl]pent-1-yn-3-amine

C16H21N — CID 114160632

IUPACN-[cyclopropyl-(4-methylphenyl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NC(c1ccc(C)cc1)C1CC1
InChIInChI=1S/C16H21N/c1-4-15(5-2)17-16(14-10-11-14)13-8-6-12(3)7-9-13/h1,6-9,14-17H,5,10-11H2,2-3H3
InChIKeyKGSQVHZDYZMPGO-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.45
Rot. Bonds5

About N-[cyclopropyl-(4-methylphenyl)methyl]pent-1-yn-3-amine

N-[cyclopropyl-(4-methylphenyl)methyl]pent-1-yn-3-amine (PubChem CID 114160632) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methylphenyl)methyl]pent-1-yn-3-amine.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methylphenyl)methyl]pent-1-yn-3-amine
PubChem CID114160632
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC NameN-[cyclopropyl-(4-methylphenyl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NC(c1ccc(C)cc1)C1CC1
InChIInChI=1S/C16H21N/c1-4-15(5-2)17-16(14-10-11-14)13-8-6-12(3)7-9-13/h1,6-9,14-17H,5,10-11H2,2-3H3
InChIKeyKGSQVHZDYZMPGO-UHFFFAOYSA-N
XLogP3.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.45
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-[cyclopropyl(phenyl)methyl]hex-1-yn-3-amine
CID 114160919
N-[cyclopropyl(phenyl)methyl]-1-(4-methylphenyl)propan-1-amine
CID 43724319
1-cyclopropyl-N-[cyclopropyl-(4-methylphenyl)methyl]ethanamine
CID 43776551
N-[cyclopropyl-(4-methylphenyl)methyl]-3-methylbutan-2-amine
CID 43773888
(2R)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]propan-1-ol
CID 114987207
N-[cyclopropyl-(4-fluorophenyl)methyl]hex-5-yn-3-amine
CID 113477133
N-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine
CID 114414872
N-[(4-methylcyclohexyl)-(4-methylphenyl)methyl]ethanamine
CID 55185680
N-[cyclopropyl-(4-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 60946052
N-[cyclopropyl-(4-methylphenyl)methyl]-4-methoxybutan-2-amine
CID 64604426
2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-4-methylpentan-1-ol
CID 61246859
1-cyclopropyl-1-(4-methylphenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82720731

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]pent-1-yn-3-amine?
The IUPAC name of N-[cyclopropyl-(4-methylphenyl)methyl]pent-1-yn-3-amine (CID 114160632) is N-[cyclopropyl-(4-methylphenyl)methyl]pent-1-yn-3-amine.
What is the SMILES notation for N-[cyclopropyl-(4-methylphenyl)methyl]pent-1-yn-3-amine?
The canonical SMILES for N-[cyclopropyl-(4-methylphenyl)methyl]pent-1-yn-3-amine is C#CC(CC)NC(c1ccc(C)cc1)C1CC1.
What is the InChIKey of N-[cyclopropyl-(4-methylphenyl)methyl]pent-1-yn-3-amine?
The InChIKey is KGSQVHZDYZMPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-4-15(5-2)17-16(14-10-11-14)13-8-6-12(3)7-9-13/h1,6-9,14-17H,5,10-11H2,2-3H3.
What are the key properties of N-[cyclopropyl-(4-methylphenyl)methyl]pent-1-yn-3-amine?
N-[cyclopropyl-(4-methylphenyl)methyl]pent-1-yn-3-amine has a molecular weight of 227.35 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(4-methylphenyl)methyl]pent-1-yn-3-amine is sourced from PubChem (CID 114160632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).