N-(4-butan-2-ylphenyl)azepan-4-amine

C16H26N2 — CID 103981065

IUPACN-(4-butan-2-ylphenyl)azepan-4-amine
SMILESCCC(C)c1ccc(NC2CCCNCC2)cc1
InChIInChI=1S/C16H26N2/c1-3-13(2)14-6-8-16(9-7-14)18-15-5-4-11-17-12-10-15/h6-9,13,15,17-18H,3-5,10-12H2,1-2H3
InChIKeyKDEDQMPWBJTALD-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.75
Rot. Bonds4

About N-(4-butan-2-ylphenyl)azepan-4-amine

N-(4-butan-2-ylphenyl)azepan-4-amine (PubChem CID 103981065) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)azepan-4-amine.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)azepan-4-amine
PubChem CID103981065
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC NameN-(4-butan-2-ylphenyl)azepan-4-amine
SMILESCCC(C)c1ccc(NC2CCCNCC2)cc1
InChIInChI=1S/C16H26N2/c1-3-13(2)14-6-8-16(9-7-14)18-15-5-4-11-17-12-10-15/h6-9,13,15,17-18H,3-5,10-12H2,1-2H3
InChIKeyKDEDQMPWBJTALD-UHFFFAOYSA-N
XLogP3.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)azepan-4-amine?
The IUPAC name of N-(4-butan-2-ylphenyl)azepan-4-amine (CID 103981065) is N-(4-butan-2-ylphenyl)azepan-4-amine.
What is the SMILES notation for N-(4-butan-2-ylphenyl)azepan-4-amine?
The canonical SMILES for N-(4-butan-2-ylphenyl)azepan-4-amine is CCC(C)c1ccc(NC2CCCNCC2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)azepan-4-amine?
The InChIKey is KDEDQMPWBJTALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-3-13(2)14-6-8-16(9-7-14)18-15-5-4-11-17-12-10-15/h6-9,13,15,17-18H,3-5,10-12H2,1-2H3.
What are the key properties of N-(4-butan-2-ylphenyl)azepan-4-amine?
N-(4-butan-2-ylphenyl)azepan-4-amine has a molecular weight of 246.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)azepan-4-amine is sourced from PubChem (CID 103981065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).