N-(3-ethynylphenyl)-1-methylazepan-4-amine

C15H20N2 — CID 65071478

IUPACN-(3-ethynylphenyl)-1-methylazepan-4-amine
SMILESC#Cc1cccc(NC2CCCN(C)CC2)c1
InChIInChI=1S/C15H20N2/c1-3-13-6-4-7-15(12-13)16-14-8-5-10-17(2)11-9-14/h1,4,6-7,12,14,16H,5,8-11H2,2H3
InChIKeyKKWKHBRPXGAIRX-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.56
Rot. Bonds2

About N-(3-ethynylphenyl)-1-methylazepan-4-amine

N-(3-ethynylphenyl)-1-methylazepan-4-amine (PubChem CID 65071478) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-1-methylazepan-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-1-methylazepan-4-amine
PubChem CID65071478
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC NameN-(3-ethynylphenyl)-1-methylazepan-4-amine
SMILESC#Cc1cccc(NC2CCCN(C)CC2)c1
InChIInChI=1S/C15H20N2/c1-3-13-6-4-7-15(12-13)16-14-8-5-10-17(2)11-9-14/h1,4,6-7,12,14,16H,5,8-11H2,2H3
InChIKeyKKWKHBRPXGAIRX-UHFFFAOYSA-N
XLogP2.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-1-methylazepan-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-1-methylazepan-4-amine (CID 65071478) is N-(3-ethynylphenyl)-1-methylazepan-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-1-methylazepan-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-1-methylazepan-4-amine is C#Cc1cccc(NC2CCCN(C)CC2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-1-methylazepan-4-amine?
The InChIKey is KKWKHBRPXGAIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-3-13-6-4-7-15(12-13)16-14-8-5-10-17(2)11-9-14/h1,4,6-7,12,14,16H,5,8-11H2,2H3.
What are the key properties of N-(3-ethynylphenyl)-1-methylazepan-4-amine?
N-(3-ethynylphenyl)-1-methylazepan-4-amine has a molecular weight of 228.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-1-methylazepan-4-amine is sourced from PubChem (CID 65071478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).