N-(4-imidazol-1-ylbutyl)-1-propan-2-ylazepan-4-amine

C16H30N4 — CID 65073591

IUPACN-(4-imidazol-1-ylbutyl)-1-propan-2-ylazepan-4-amine
SMILESCC(C)N1CCCC(NCCCCn2ccnc2)CC1
InChIInChI=1S/C16H30N4/c1-15(2)20-11-5-6-16(7-12-20)18-8-3-4-10-19-13-9-17-14-19/h9,13-16,18H,3-8,10-12H2,1-2H3
InChIKeyAWEUBMDOYNTRGX-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.52
Rot. Bonds7

About N-(4-imidazol-1-ylbutyl)-1-propan-2-ylazepan-4-amine

N-(4-imidazol-1-ylbutyl)-1-propan-2-ylazepan-4-amine (PubChem CID 65073591) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is N-(4-imidazol-1-ylbutyl)-1-propan-2-ylazepan-4-amine.

Molecular Properties

Compound NameN-(4-imidazol-1-ylbutyl)-1-propan-2-ylazepan-4-amine
PubChem CID65073591
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC NameN-(4-imidazol-1-ylbutyl)-1-propan-2-ylazepan-4-amine
SMILESCC(C)N1CCCC(NCCCCn2ccnc2)CC1
InChIInChI=1S/C16H30N4/c1-15(2)20-11-5-6-16(7-12-20)18-8-3-4-10-19-13-9-17-14-19/h9,13-16,18H,3-8,10-12H2,1-2H3
InChIKeyAWEUBMDOYNTRGX-UHFFFAOYSA-N
XLogP2.52
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-imidazol-1-ylbutyl)-4,4-dimethylcycloheptan-1-amine
CID 65083611
N-octyl-1-propan-2-ylazepan-4-amine
CID 115566933
N-(3-imidazol-1-ylpropyl)-1-methylsulfonylpiperidin-4-amine
CID 61494543
2-methyl-N-[2-[(1-propan-2-ylazepan-4-yl)amino]ethyl]propanamide
CID 65072399
N-(3-imidazol-1-ylpropyl)oxan-4-amine
CID 43608608
N-(4-imidazol-1-ylbutyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 64758617
N-(3-imidazol-1-ylpropyl)-1-[(1S,3R)-3-methylcyclohexyl]piperidin-4-amine
CID 97228938
N-(3-imidazol-1-ylpropyl)-1-[(1R,3R)-3-methylcyclohexyl]piperidin-4-amine
CID 97228940
2-[(1-propan-2-ylazepan-4-yl)amino]ethanol
CID 65074438
1-ethyl-N-(2-imidazol-1-ylethyl)piperidin-4-amine
CID 60664484
1-ethyl-2-(2-imidazol-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318591
N-(1-cyclobutylethyl)-3-imidazol-1-ylpropan-1-amine
CID 115704905

Frequently Asked Questions

What is the IUPAC name of N-(4-imidazol-1-ylbutyl)-1-propan-2-ylazepan-4-amine?
The IUPAC name of N-(4-imidazol-1-ylbutyl)-1-propan-2-ylazepan-4-amine (CID 65073591) is N-(4-imidazol-1-ylbutyl)-1-propan-2-ylazepan-4-amine.
What is the SMILES notation for N-(4-imidazol-1-ylbutyl)-1-propan-2-ylazepan-4-amine?
The canonical SMILES for N-(4-imidazol-1-ylbutyl)-1-propan-2-ylazepan-4-amine is CC(C)N1CCCC(NCCCCn2ccnc2)CC1.
What is the InChIKey of N-(4-imidazol-1-ylbutyl)-1-propan-2-ylazepan-4-amine?
The InChIKey is AWEUBMDOYNTRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-15(2)20-11-5-6-16(7-12-20)18-8-3-4-10-19-13-9-17-14-19/h9,13-16,18H,3-8,10-12H2,1-2H3.
What are the key properties of N-(4-imidazol-1-ylbutyl)-1-propan-2-ylazepan-4-amine?
N-(4-imidazol-1-ylbutyl)-1-propan-2-ylazepan-4-amine has a molecular weight of 278.44 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-imidazol-1-ylbutyl)-1-propan-2-ylazepan-4-amine is sourced from PubChem (CID 65073591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).