4-imino-4-(4-propylcyclohexa-1,3-dien-1-yl)butan-2-amine

C13H22N2 — CID 155353609

IUPAC4-imino-4-(4-propylcyclohexa-1,3-dien-1-yl)butan-2-amine
SMILES[H]/N=C(\CC(C)N)C1=CC=C(CCC)CC1
InChIInChI=1S/C13H22N2/c1-3-4-11-5-7-12(8-6-11)13(15)9-10(2)14/h5,7,10,15H,3-4,6,8-9,14H2,1-2H3/b15-13+
InChIKeyMCJFDFALWGCOFW-FYWRMAATSA-N
MW206.33 g/mol
LogP3.19
Rot. Bonds5

About 4-imino-4-(4-propylcyclohexa-1,3-dien-1-yl)butan-2-amine

4-imino-4-(4-propylcyclohexa-1,3-dien-1-yl)butan-2-amine (PubChem CID 155353609) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 4-imino-4-(4-propylcyclohexa-1,3-dien-1-yl)butan-2-amine.

Molecular Properties

Compound Name4-imino-4-(4-propylcyclohexa-1,3-dien-1-yl)butan-2-amine
PubChem CID155353609
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name4-imino-4-(4-propylcyclohexa-1,3-dien-1-yl)butan-2-amine
SMILES[H]/N=C(\CC(C)N)C1=CC=C(CCC)CC1
InChIInChI=1S/C13H22N2/c1-3-4-11-5-7-12(8-6-11)13(15)9-10(2)14/h5,7,10,15H,3-4,6,8-9,14H2,1-2H3/b15-13+
InChIKeyMCJFDFALWGCOFW-FYWRMAATSA-N
XLogP3.19
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-imino-4-(4-propylcyclohexa-1,3-dien-1-yl)butan-2-amine?
The IUPAC name of 4-imino-4-(4-propylcyclohexa-1,3-dien-1-yl)butan-2-amine (CID 155353609) is 4-imino-4-(4-propylcyclohexa-1,3-dien-1-yl)butan-2-amine.
What is the SMILES notation for 4-imino-4-(4-propylcyclohexa-1,3-dien-1-yl)butan-2-amine?
The canonical SMILES for 4-imino-4-(4-propylcyclohexa-1,3-dien-1-yl)butan-2-amine is [H]/N=C(\CC(C)N)C1=CC=C(CCC)CC1.
What is the InChIKey of 4-imino-4-(4-propylcyclohexa-1,3-dien-1-yl)butan-2-amine?
The InChIKey is MCJFDFALWGCOFW-FYWRMAATSA-N. The full InChI is InChI=1S/C13H22N2/c1-3-4-11-5-7-12(8-6-11)13(15)9-10(2)14/h5,7,10,15H,3-4,6,8-9,14H2,1-2H3/b15-13+.
What are the key properties of 4-imino-4-(4-propylcyclohexa-1,3-dien-1-yl)butan-2-amine?
4-imino-4-(4-propylcyclohexa-1,3-dien-1-yl)butan-2-amine has a molecular weight of 206.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-4-(4-propylcyclohexa-1,3-dien-1-yl)butan-2-amine is sourced from PubChem (CID 155353609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).