3-[[4-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]methylamino]propanal

C16H27NO — CID 134342192

IUPAC3-[[4-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]methylamino]propanal
SMILESCC(C)CC(C)C1=CC=C(CNCCC=O)CC1
InChIInChI=1S/C16H27NO/c1-13(2)11-14(3)16-7-5-15(6-8-16)12-17-9-4-10-18/h5,7,10,13-14,17H,4,6,8-9,11-12H2,1-3H3
InChIKeyLZLSIGMCBYYZQY-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.49
Rot. Bonds8

About 3-[[4-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]methylamino]propanal

3-[[4-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]methylamino]propanal (PubChem CID 134342192) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-[[4-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]methylamino]propanal.

Molecular Properties

Compound Name3-[[4-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]methylamino]propanal
PubChem CID134342192
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name3-[[4-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]methylamino]propanal
SMILESCC(C)CC(C)C1=CC=C(CNCCC=O)CC1
InChIInChI=1S/C16H27NO/c1-13(2)11-14(3)16-7-5-15(6-8-16)12-17-9-4-10-18/h5,7,10,13-14,17H,4,6,8-9,11-12H2,1-3H3
InChIKeyLZLSIGMCBYYZQY-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]methylamino]propanal?
The IUPAC name of 3-[[4-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]methylamino]propanal (CID 134342192) is 3-[[4-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]methylamino]propanal.
What is the SMILES notation for 3-[[4-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]methylamino]propanal?
The canonical SMILES for 3-[[4-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]methylamino]propanal is CC(C)CC(C)C1=CC=C(CNCCC=O)CC1.
What is the InChIKey of 3-[[4-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]methylamino]propanal?
The InChIKey is LZLSIGMCBYYZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-13(2)11-14(3)16-7-5-15(6-8-16)12-17-9-4-10-18/h5,7,10,13-14,17H,4,6,8-9,11-12H2,1-3H3.
What are the key properties of 3-[[4-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]methylamino]propanal?
3-[[4-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]methylamino]propanal has a molecular weight of 249.40 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylpentan-2-yl)cyclohexa-1,3-dien-1-yl]methylamino]propanal is sourced from PubChem (CID 134342192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).