2-[(2-ethylcyclohexa-2,4-dien-1-yl)methyl]-N',2-dimethylpentane-1,5-diamine

C16H30N2 — CID 163944725

IUPAC2-[(2-ethylcyclohexa-2,4-dien-1-yl)methyl]-N',2-dimethylpentane-1,5-diamine
SMILESCCC1=CC=CCC1CC(C)(CN)CCCNC
InChIInChI=1S/C16H30N2/c1-4-14-8-5-6-9-15(14)12-16(2,13-17)10-7-11-18-3/h5-6,8,15,18H,4,7,9-13,17H2,1-3H3
InChIKeyRUCDUIIVTPTLNK-UHFFFAOYSA-N
MW250.43 g/mol
LogP3.25
Rot. Bonds8

About 2-[(2-ethylcyclohexa-2,4-dien-1-yl)methyl]-N',2-dimethylpentane-1,5-diamine

2-[(2-ethylcyclohexa-2,4-dien-1-yl)methyl]-N',2-dimethylpentane-1,5-diamine (PubChem CID 163944725) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is 2-[(2-ethylcyclohexa-2,4-dien-1-yl)methyl]-N',2-dimethylpentane-1,5-diamine.

Molecular Properties

Compound Name2-[(2-ethylcyclohexa-2,4-dien-1-yl)methyl]-N',2-dimethylpentane-1,5-diamine
PubChem CID163944725
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name2-[(2-ethylcyclohexa-2,4-dien-1-yl)methyl]-N',2-dimethylpentane-1,5-diamine
SMILESCCC1=CC=CCC1CC(C)(CN)CCCNC
InChIInChI=1S/C16H30N2/c1-4-14-8-5-6-9-15(14)12-16(2,13-17)10-7-11-18-3/h5-6,8,15,18H,4,7,9-13,17H2,1-3H3
InChIKeyRUCDUIIVTPTLNK-UHFFFAOYSA-N
XLogP3.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2-ethylcyclohexa-2,4-dien-1-yl)methyl]-N',2-dimethylpentane-1,5-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylcyclohexa-2,4-dien-1-yl)methyl]-N',2-dimethylpentane-1,5-diamine?
The IUPAC name of 2-[(2-ethylcyclohexa-2,4-dien-1-yl)methyl]-N',2-dimethylpentane-1,5-diamine (CID 163944725) is 2-[(2-ethylcyclohexa-2,4-dien-1-yl)methyl]-N',2-dimethylpentane-1,5-diamine.
What is the SMILES notation for 2-[(2-ethylcyclohexa-2,4-dien-1-yl)methyl]-N',2-dimethylpentane-1,5-diamine?
The canonical SMILES for 2-[(2-ethylcyclohexa-2,4-dien-1-yl)methyl]-N',2-dimethylpentane-1,5-diamine is CCC1=CC=CCC1CC(C)(CN)CCCNC.
What is the InChIKey of 2-[(2-ethylcyclohexa-2,4-dien-1-yl)methyl]-N',2-dimethylpentane-1,5-diamine?
The InChIKey is RUCDUIIVTPTLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-4-14-8-5-6-9-15(14)12-16(2,13-17)10-7-11-18-3/h5-6,8,15,18H,4,7,9-13,17H2,1-3H3.
What are the key properties of 2-[(2-ethylcyclohexa-2,4-dien-1-yl)methyl]-N',2-dimethylpentane-1,5-diamine?
2-[(2-ethylcyclohexa-2,4-dien-1-yl)methyl]-N',2-dimethylpentane-1,5-diamine has a molecular weight of 250.43 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylcyclohexa-2,4-dien-1-yl)methyl]-N',2-dimethylpentane-1,5-diamine is sourced from PubChem (CID 163944725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).