N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C13H25N3 — CID 2998348

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCN1CCCC1CNC1=NCCCCC1
InChIInChI=1S/C13H25N3/c1-2-16-10-6-7-12(16)11-15-13-8-4-3-5-9-14-13/h12H,2-11H2,1H3,(H,14,15)
InChIKeyKRZAPXOIWFZRHV-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.03
Rot. Bonds3

About N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 2998348) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID2998348
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCN1CCCC1CNC1=NCCCCC1
InChIInChI=1S/C13H25N3/c1-2-16-10-6-7-12(16)11-15-13-8-4-3-5-9-14-13/h12H,2-11H2,1H3,(H,14,15)
InChIKeyKRZAPXOIWFZRHV-UHFFFAOYSA-N
XLogP2.03
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 2998348) is N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is CCN1CCCC1CNC1=NCCCCC1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is KRZAPXOIWFZRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-2-16-10-6-7-12(16)11-15-13-8-4-3-5-9-14-13/h12H,2-11H2,1H3,(H,14,15).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 223.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 2998348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).