1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine

C15H28N2 — CID 67990664

IUPAC1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine
SMILESCC(C)CC(N)CNCCCC1=CC=CCC1
InChIInChI=1S/C15H28N2/c1-13(2)11-15(16)12-17-10-6-9-14-7-4-3-5-8-14/h3-4,7,13,15,17H,5-6,8-12,16H2,1-2H3
InChIKeyNMMZQNYHKXPHOP-UHFFFAOYSA-N
MW236.40 g/mol
LogP3.01
Rot. Bonds8

About 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine

1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine (PubChem CID 67990664) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine
PubChem CID67990664
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine
SMILESCC(C)CC(N)CNCCCC1=CC=CCC1
InChIInChI=1S/C15H28N2/c1-13(2)11-15(16)12-17-10-6-9-14-7-4-3-5-8-14/h3-4,7,13,15,17H,5-6,8-12,16H2,1-2H3
InChIKeyNMMZQNYHKXPHOP-UHFFFAOYSA-N
XLogP3.01
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine?
The IUPAC name of 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine (CID 67990664) is 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine.
What is the SMILES notation for 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine?
The canonical SMILES for 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine is CC(C)CC(N)CNCCCC1=CC=CCC1.
What is the InChIKey of 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine?
The InChIKey is NMMZQNYHKXPHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2/c1-13(2)11-15(16)12-17-10-6-9-14-7-4-3-5-8-14/h3-4,7,13,15,17H,5-6,8-12,16H2,1-2H3.
What are the key properties of 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine?
1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine has a molecular weight of 236.40 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine is sourced from PubChem (CID 67990664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).