N-but-3-en-2-ylazepan-1-amine

C10H20N2 — CID 574624

IUPACN-but-3-en-2-ylazepan-1-amine
SMILESC=CC(C)NN1CCCCCC1
InChIInChI=1S/C10H20N2/c1-3-10(2)11-12-8-6-4-5-7-9-12/h3,10-11H,1,4-9H2,2H3
InChIKeyPJBKRANWJWBZQR-UHFFFAOYSA-N
MW168.28 g/mol
LogP1.94
Rot. Bonds3

About N-but-3-en-2-ylazepan-1-amine

N-but-3-en-2-ylazepan-1-amine (PubChem CID 574624) has the molecular formula C10H20N2 and a molecular weight of 168.28 g/mol. Its IUPAC name is N-but-3-en-2-ylazepan-1-amine.

Molecular Properties

Compound NameN-but-3-en-2-ylazepan-1-amine
PubChem CID574624
Molecular FormulaC10H20N2
Molecular Weight168.28 g/mol
Exact Mass168.16
IUPAC NameN-but-3-en-2-ylazepan-1-amine
SMILESC=CC(C)NN1CCCCCC1
InChIInChI=1S/C10H20N2/c1-3-10(2)11-12-8-6-4-5-7-9-12/h3,10-11H,1,4-9H2,2H3
InChIKeyPJBKRANWJWBZQR-UHFFFAOYSA-N
XLogP1.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-en-2-ylazepan-1-amine?
The IUPAC name of N-but-3-en-2-ylazepan-1-amine (CID 574624) is N-but-3-en-2-ylazepan-1-amine.
What is the SMILES notation for N-but-3-en-2-ylazepan-1-amine?
The canonical SMILES for N-but-3-en-2-ylazepan-1-amine is C=CC(C)NN1CCCCCC1.
What is the InChIKey of N-but-3-en-2-ylazepan-1-amine?
The InChIKey is PJBKRANWJWBZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2/c1-3-10(2)11-12-8-6-4-5-7-9-12/h3,10-11H,1,4-9H2,2H3.
What are the key properties of N-but-3-en-2-ylazepan-1-amine?
N-but-3-en-2-ylazepan-1-amine has a molecular weight of 168.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-en-2-ylazepan-1-amine is sourced from PubChem (CID 574624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).