N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(5-methylimidazol-1-yl)propan-1-amine

C14H21N3 — CID 71168015

IUPACN-(cyclohexa-1,5-dien-1-ylmethyl)-3-(5-methylimidazol-1-yl)propan-1-amine
SMILESCc1cncn1CCCNCC1=CCCC=C1
InChIInChI=1S/C14H21N3/c1-13-10-16-12-17(13)9-5-8-15-11-14-6-3-2-4-7-14/h3,6-7,10,12,15H,2,4-5,8-9,11H2,1H3
InChIKeyOCZZAEFDHPGKLC-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.45
Rot. Bonds6

About N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(5-methylimidazol-1-yl)propan-1-amine

N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(5-methylimidazol-1-yl)propan-1-amine (PubChem CID 71168015) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(5-methylimidazol-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-(cyclohexa-1,5-dien-1-ylmethyl)-3-(5-methylimidazol-1-yl)propan-1-amine
PubChem CID71168015
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC NameN-(cyclohexa-1,5-dien-1-ylmethyl)-3-(5-methylimidazol-1-yl)propan-1-amine
SMILESCc1cncn1CCCNCC1=CCCC=C1
InChIInChI=1S/C14H21N3/c1-13-10-16-12-17(13)9-5-8-15-11-14-6-3-2-4-7-14/h3,6-7,10,12,15H,2,4-5,8-9,11H2,1H3
InChIKeyOCZZAEFDHPGKLC-UHFFFAOYSA-N
XLogP2.45
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(5-methylimidazol-1-yl)propan-1-amine?
The IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(5-methylimidazol-1-yl)propan-1-amine (CID 71168015) is N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(5-methylimidazol-1-yl)propan-1-amine.
What is the SMILES notation for N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(5-methylimidazol-1-yl)propan-1-amine?
The canonical SMILES for N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(5-methylimidazol-1-yl)propan-1-amine is Cc1cncn1CCCNCC1=CCCC=C1.
What is the InChIKey of N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(5-methylimidazol-1-yl)propan-1-amine?
The InChIKey is OCZZAEFDHPGKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-13-10-16-12-17(13)9-5-8-15-11-14-6-3-2-4-7-14/h3,6-7,10,12,15H,2,4-5,8-9,11H2,1H3.
What are the key properties of N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(5-methylimidazol-1-yl)propan-1-amine?
N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(5-methylimidazol-1-yl)propan-1-amine has a molecular weight of 231.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,5-dien-1-ylmethyl)-3-(5-methylimidazol-1-yl)propan-1-amine is sourced from PubChem (CID 71168015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).