4-methylheptane;N-methyl-2-propylcyclohexa-2,4-dien-1-amine;propanal

C21H41NO — CID 143122051

IUPAC4-methylheptane;N-methyl-2-propylcyclohexa-2,4-dien-1-amine;propanal
SMILESCCC=O.CCCC(C)CCC.CCCC1=CC=CCC1NC
InChIInChI=1S/C10H17N.C8H18.C3H6O/c1-3-6-9-7-4-5-8-10(9)11-2;1-4-6-8(3)7-5-2;1-2-3-4/h4-5,7,10-11H,3,6,8H2,1-2H3;8H,4-7H2,1-3H3;3H,2H2,1H3
InChIKeyBAVZASOEIYJUSX-UHFFFAOYSA-N
MW323.57 g/mol
LogP6.08
Rot. Bonds8

About 4-methylheptane;N-methyl-2-propylcyclohexa-2,4-dien-1-amine;propanal

4-methylheptane;N-methyl-2-propylcyclohexa-2,4-dien-1-amine;propanal (PubChem CID 143122051) has the molecular formula C21H41NO and a molecular weight of 323.57 g/mol. Its IUPAC name is 4-methylheptane;N-methyl-2-propylcyclohexa-2,4-dien-1-amine;propanal.

Molecular Properties

Compound Name4-methylheptane;N-methyl-2-propylcyclohexa-2,4-dien-1-amine;propanal
PubChem CID143122051
Molecular FormulaC21H41NO
Molecular Weight323.57 g/mol
Exact Mass323.32
IUPAC Name4-methylheptane;N-methyl-2-propylcyclohexa-2,4-dien-1-amine;propanal
SMILESCCC=O.CCCC(C)CCC.CCCC1=CC=CCC1NC
InChIInChI=1S/C10H17N.C8H18.C3H6O/c1-3-6-9-7-4-5-8-10(9)11-2;1-4-6-8(3)7-5-2;1-2-3-4/h4-5,7,10-11H,3,6,8H2,1-2H3;8H,4-7H2,1-3H3;3H,2H2,1H3
InChIKeyBAVZASOEIYJUSX-UHFFFAOYSA-N
XLogP6.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methylheptane;N-methyl-2-propylcyclohexa-2,4-dien-1-amine;propanal 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

6-methyl-1-propylcyclohexa-1,3-diene
CID 123906774
ethane;2-methylbutane;4-methylheptane;3-methylpentane;propanal
CID 142120347
4-methylheptane
CID 91413347
4-methylheptane
CID 11512
1-[6-(3-methylbutylamino)cyclohexa-1,3-dien-1-yl]propan-1-one
CID 135128721
N-methyl-2-prop-1-en-2-ylcyclohexa-2,4-dien-1-amine
CID 143703111
2-methylpentanal;propanal
CID 23460116
3-ethyl-2-methyl-1-[2-methyl-3-(6-methylcyclohexa-1,3-dien-1-yl)propyl]-4-propylbenzene
CID 155697541
1-ethyl-6-propylcyclohexa-1,3-diene
CID 91233524
N-methyl-2-(2-methylpentyl)cyclopropan-1-amine
CID 163758904
1-ethyl-6-methylcyclohexa-1,3-diene
CID 91435039
4-(3,6-dimethylnonyl)-1-methylcyclohepta-1,3,5-triene
CID 142237256

Frequently Asked Questions

What is the IUPAC name of 4-methylheptane;N-methyl-2-propylcyclohexa-2,4-dien-1-amine;propanal?
The IUPAC name of 4-methylheptane;N-methyl-2-propylcyclohexa-2,4-dien-1-amine;propanal (CID 143122051) is 4-methylheptane;N-methyl-2-propylcyclohexa-2,4-dien-1-amine;propanal.
What is the SMILES notation for 4-methylheptane;N-methyl-2-propylcyclohexa-2,4-dien-1-amine;propanal?
The canonical SMILES for 4-methylheptane;N-methyl-2-propylcyclohexa-2,4-dien-1-amine;propanal is CCC=O.CCCC(C)CCC.CCCC1=CC=CCC1NC.
What is the InChIKey of 4-methylheptane;N-methyl-2-propylcyclohexa-2,4-dien-1-amine;propanal?
The InChIKey is BAVZASOEIYJUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N.C8H18.C3H6O/c1-3-6-9-7-4-5-8-10(9)11-2;1-4-6-8(3)7-5-2;1-2-3-4/h4-5,7,10-11H,3,6,8H2,1-2H3;8H,4-7H2,1-3H3;3H,2H2,1H3.
What are the key properties of 4-methylheptane;N-methyl-2-propylcyclohexa-2,4-dien-1-amine;propanal?
4-methylheptane;N-methyl-2-propylcyclohexa-2,4-dien-1-amine;propanal has a molecular weight of 323.57 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptane;N-methyl-2-propylcyclohexa-2,4-dien-1-amine;propanal is sourced from PubChem (CID 143122051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).