N-(4H-azepin-2-ylmethyl)buta-1,3-dien-2-amine

C11H14N2 — CID 144519148

IUPACN-(4H-azepin-2-ylmethyl)buta-1,3-dien-2-amine
SMILESC=CC(=C)NCC1=CCC=CC=N1
InChIInChI=1S/C11H14N2/c1-3-10(2)13-9-11-7-5-4-6-8-12-11/h3-4,6-8,13H,1-2,5,9H2
InChIKeyDZXMPUHEIHDEJO-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.19
Rot. Bonds4

About N-(4H-azepin-2-ylmethyl)buta-1,3-dien-2-amine

N-(4H-azepin-2-ylmethyl)buta-1,3-dien-2-amine (PubChem CID 144519148) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is N-(4H-azepin-2-ylmethyl)buta-1,3-dien-2-amine.

Molecular Properties

Compound NameN-(4H-azepin-2-ylmethyl)buta-1,3-dien-2-amine
PubChem CID144519148
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC NameN-(4H-azepin-2-ylmethyl)buta-1,3-dien-2-amine
SMILESC=CC(=C)NCC1=CCC=CC=N1
InChIInChI=1S/C11H14N2/c1-3-10(2)13-9-11-7-5-4-6-8-12-11/h3-4,6-8,13H,1-2,5,9H2
InChIKeyDZXMPUHEIHDEJO-UHFFFAOYSA-N
XLogP2.19
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4H-azepin-2-ylmethyl)buta-1,3-dien-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dihydropyrroloazepine
CID 67726404
2,3-dihydro-1H-cyclohepta[b]pyrazine
CID 14174472
1,8a-Dihydro-1,5-naphthyridine
CID 19103933
(2E)-1-(ethylideneamino)-N-methylhepta-2,6-dien-2-amine
CID 88918559
(2Z)-2-(2,3-dihydro-1H-pyrrol-5-ylmethylidene)pyrrole
CID 88974484
(Z)-2-N-methyl-5-methyliminopent-3-ene-2,3-diamine
CID 89186150
5-(2,5-dihydro-1H-pyrrol-2-yl)-1,2-dihydropyrazine
CID 90733052
1,2,3,8a-Tetrahydro-1,5-naphthyridine
CID 91443759
N-propyl-3H-azepin-5-amine
CID 129019211
N-ethyl-N'-(2-methyl-4H-azepin-6-yl)ethane-1,2-diamine
CID 134406153
N-(1-azacyclohepta-2,7-dien-5-yn-2-ylmethyl)prop-2-en-1-amine
CID 142416737
N'-[7-(methylideneamino)cyclohepta-1,4,6-trien-1-yl]ethane-1,2-diamine
CID 142928492

Frequently Asked Questions

What is the IUPAC name of N-(4H-azepin-2-ylmethyl)buta-1,3-dien-2-amine?
The IUPAC name of N-(4H-azepin-2-ylmethyl)buta-1,3-dien-2-amine (CID 144519148) is N-(4H-azepin-2-ylmethyl)buta-1,3-dien-2-amine.
What is the SMILES notation for N-(4H-azepin-2-ylmethyl)buta-1,3-dien-2-amine?
The canonical SMILES for N-(4H-azepin-2-ylmethyl)buta-1,3-dien-2-amine is C=CC(=C)NCC1=CCC=CC=N1.
What is the InChIKey of N-(4H-azepin-2-ylmethyl)buta-1,3-dien-2-amine?
The InChIKey is DZXMPUHEIHDEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-3-10(2)13-9-11-7-5-4-6-8-12-11/h3-4,6-8,13H,1-2,5,9H2.
What are the key properties of N-(4H-azepin-2-ylmethyl)buta-1,3-dien-2-amine?
N-(4H-azepin-2-ylmethyl)buta-1,3-dien-2-amine has a molecular weight of 174.25 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4H-azepin-2-ylmethyl)buta-1,3-dien-2-amine is sourced from PubChem (CID 144519148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).