2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol

C10H17NO2 — CID 144958842

IUPAC2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol
SMILESCO.NC(C=O)CC1=CCCC=C1
InChIInChI=1S/C9H13NO.CH4O/c10-9(7-11)6-8-4-2-1-3-5-8;1-2/h2,4-5,7,9H,1,3,6,10H2;2H,1H3
InChIKeyRCOFPGQHMCQCJU-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.79
Rot. Bonds3

About 2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol

2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol (PubChem CID 144958842) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol.

Molecular Properties

Compound Name2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol
PubChem CID144958842
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol
SMILESCO.NC(C=O)CC1=CCCC=C1
InChIInChI=1S/C9H13NO.CH4O/c10-9(7-11)6-8-4-2-1-3-5-8;1-2/h2,4-5,7,9H,1,3,6,10H2;2H,1H3
InChIKeyRCOFPGQHMCQCJU-UHFFFAOYSA-N
XLogP0.79
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol 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

(2S)-3-cyclohexa-1,5-dien-1-yl-2-methylpropanal
CID 144910636
2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide
CID 155283352
(2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide
CID 55252563
3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine
CID 143394199
3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one
CID 178167947
3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane
CID 178167995
2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene
CID 145230170
4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine
CID 143109891
(3R)-2-N-(cyclohexa-1,5-dien-1-ylmethyl)-2-N-ethyl-5-methylhex-4-ene-2,3-diamine
CID 138495102
1-amino-3-(cyclohexa-1,5-dien-1-ylmethyl)-1-methylurea
CID 89324346
(2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde
CID 18641861
S-methyl 2-cyclohexa-1,5-dien-1-ylethanethioate
CID 166895563

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol?
The IUPAC name of 2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol (CID 144958842) is 2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol.
What is the SMILES notation for 2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol?
The canonical SMILES for 2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol is CO.NC(C=O)CC1=CCCC=C1.
What is the InChIKey of 2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol?
The InChIKey is RCOFPGQHMCQCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO.CH4O/c10-9(7-11)6-8-4-2-1-3-5-8;1-2/h2,4-5,7,9H,1,3,6,10H2;2H,1H3.
What are the key properties of 2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol?
2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol has a molecular weight of 183.25 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol is sourced from PubChem (CID 144958842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).