2-[[cyclohexa-1,3-dien-1-ylmethyl(methyl)amino]methyl]butanal

C13H21NO — CID 142850897

IUPAC2-[[cyclohexa-1,3-dien-1-ylmethyl(methyl)amino]methyl]butanal
SMILESCCC(C=O)CN(C)CC1=CC=CCC1
InChIInChI=1S/C13H21NO/c1-3-12(11-15)9-14(2)10-13-7-5-4-6-8-13/h4-5,7,11-12H,3,6,8-10H2,1-2H3
InChIKeyXPAGHKYNUVOJNF-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.42
Rot. Bonds6

About 2-[[cyclohexa-1,3-dien-1-ylmethyl(methyl)amino]methyl]butanal

2-[[cyclohexa-1,3-dien-1-ylmethyl(methyl)amino]methyl]butanal (PubChem CID 142850897) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-[[cyclohexa-1,3-dien-1-ylmethyl(methyl)amino]methyl]butanal.

Molecular Properties

Compound Name2-[[cyclohexa-1,3-dien-1-ylmethyl(methyl)amino]methyl]butanal
PubChem CID142850897
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name2-[[cyclohexa-1,3-dien-1-ylmethyl(methyl)amino]methyl]butanal
SMILESCCC(C=O)CN(C)CC1=CC=CCC1
InChIInChI=1S/C13H21NO/c1-3-12(11-15)9-14(2)10-13-7-5-4-6-8-13/h4-5,7,11-12H,3,6,8-10H2,1-2H3
InChIKeyXPAGHKYNUVOJNF-UHFFFAOYSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4Z)-6-fluoro-3-methylidenehepta-4,6-dienyl]piperidine-4-carbaldehyde
CID 141978676
2-(Diethylamino)cyclohex-3-ene-1-carbaldehyde
CID 121219528
2-[(Dimethylamino)methyl]cyclopenta-2,4-diene-1-carbaldehyde
CID 12966009
2-[1-(4-methylpentan-2-yl)-3,6-dihydro-2H-pyridin-2-yl]acetaldehyde
CID 20655773
(3E,4S)-3-ethylidene-1-methylpiperidine-4-carbaldehyde
CID 88562404
1,5-dimethyl-4-[(Z)-prop-1-enyl]-2,3-dihydropyrrole-3-carbaldehyde
CID 88884714
(1S)-2-[(dimethylamino)methyl]cyclopenta-2,4-diene-1-carbaldehyde
CID 89976790
3-[(1-Methylpiperidin-4-yl)methyl]cyclohexa-2,4-diene-1-carbaldehyde
CID 132198559
1-[(2E)-2-ethenylpenta-2,4-dienyl]piperidine-3-carbaldehyde
CID 142850909
1-(Cyclohexa-1,5-dien-1-ylmethyl)piperidine-4-carbaldehyde
CID 142851000
1-(Cyclohexa-1,5-dien-1-ylmethyl)piperidine-3-carbaldehyde
CID 143016459
1-[(2E,4Z)-2-methylhepta-2,4-dienyl]piperidine-4-carbaldehyde
CID 143526017

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexa-1,3-dien-1-ylmethyl(methyl)amino]methyl]butanal?
The IUPAC name of 2-[[cyclohexa-1,3-dien-1-ylmethyl(methyl)amino]methyl]butanal (CID 142850897) is 2-[[cyclohexa-1,3-dien-1-ylmethyl(methyl)amino]methyl]butanal.
What is the SMILES notation for 2-[[cyclohexa-1,3-dien-1-ylmethyl(methyl)amino]methyl]butanal?
The canonical SMILES for 2-[[cyclohexa-1,3-dien-1-ylmethyl(methyl)amino]methyl]butanal is CCC(C=O)CN(C)CC1=CC=CCC1.
What is the InChIKey of 2-[[cyclohexa-1,3-dien-1-ylmethyl(methyl)amino]methyl]butanal?
The InChIKey is XPAGHKYNUVOJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-12(11-15)9-14(2)10-13-7-5-4-6-8-13/h4-5,7,11-12H,3,6,8-10H2,1-2H3.
What are the key properties of 2-[[cyclohexa-1,3-dien-1-ylmethyl(methyl)amino]methyl]butanal?
2-[[cyclohexa-1,3-dien-1-ylmethyl(methyl)amino]methyl]butanal has a molecular weight of 207.32 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexa-1,3-dien-1-ylmethyl(methyl)amino]methyl]butanal is sourced from PubChem (CID 142850897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).