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

C17H24N2 — CID 65073177

IUPACN-(3-ethynylphenyl)-1-propylazepan-4-amine
SMILESC#Cc1cccc(NC2CCCN(CCC)CC2)c1
InChIInChI=1S/C17H24N2/c1-3-11-19-12-6-9-16(10-13-19)18-17-8-5-7-15(4-2)14-17/h2,5,7-8,14,16,18H,3,6,9-13H2,1H3
InChIKeyXTJYPBYREWQHMW-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.34
Rot. Bonds4

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

N-(3-ethynylphenyl)-1-propylazepan-4-amine (PubChem CID 65073177) has the molecular formula C17H24N2 and a molecular weight of 256.39 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-1-propylazepan-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-1-propylazepan-4-amine
PubChem CID65073177
Molecular FormulaC17H24N2
Molecular Weight256.39 g/mol
Exact Mass256.19
IUPAC NameN-(3-ethynylphenyl)-1-propylazepan-4-amine
SMILESC#Cc1cccc(NC2CCCN(CCC)CC2)c1
InChIInChI=1S/C17H24N2/c1-3-11-19-12-6-9-16(10-13-19)18-17-8-5-7-15(4-2)14-17/h2,5,7-8,14,16,18H,3,6,9-13H2,1H3
InChIKeyXTJYPBYREWQHMW-UHFFFAOYSA-N
XLogP3.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-1-methylazepan-4-amine
CID 65071478
N-(3-ethynylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43755521
N-(3-ethoxyphenyl)-1-propylpiperidin-4-amine
CID 54864978
N-(3,5-dimethylphenyl)-1-propylazepan-4-amine
CID 65073149
N-(2,3-dihydro-1H-inden-5-yl)-1-propylazepan-4-amine
CID 65072735
5-[(1-propylazepan-4-yl)amino]-1,3-dihydrobenzimidazol-2-one
CID 65072952
N-(3-fluoro-4-methylphenyl)-1-propylazepan-4-amine
CID 65072540
N-(3-bromo-4-fluorophenyl)-1-propylazepan-4-amine
CID 104775951
N-(3-bromophenyl)-1-ethylazepan-4-amine
CID 65072536
1-propyl-N-thiophen-3-ylazepan-4-amine
CID 66351874
N-(2-chloro-6-methylphenyl)-1-propylazepan-4-amine
CID 66251857
N-(1-propylazepan-4-yl)quinolin-3-amine
CID 65074656

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-1-propylazepan-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-1-propylazepan-4-amine (CID 65073177) is N-(3-ethynylphenyl)-1-propylazepan-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-1-propylazepan-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-1-propylazepan-4-amine is C#Cc1cccc(NC2CCCN(CCC)CC2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-1-propylazepan-4-amine?
The InChIKey is XTJYPBYREWQHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2/c1-3-11-19-12-6-9-16(10-13-19)18-17-8-5-7-15(4-2)14-17/h2,5,7-8,14,16,18H,3,6,9-13H2,1H3.
What are the key properties of N-(3-ethynylphenyl)-1-propylazepan-4-amine?
N-(3-ethynylphenyl)-1-propylazepan-4-amine has a molecular weight of 256.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-1-propylazepan-4-amine is sourced from PubChem (CID 65073177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).