2-[1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-ylamino]-4-methylpentanal

C18H32N2O — CID 163953851

IUPAC2-[1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-ylamino]-4-methylpentanal
SMILESCCC(CCNCC1=CCCC=C1)NC(C=O)CC(C)C
InChIInChI=1S/C18H32N2O/c1-4-17(20-18(14-21)12-15(2)3)10-11-19-13-16-8-6-5-7-9-16/h6,8-9,14-15,17-20H,4-5,7,10-13H2,1-3H3
InChIKeySBQQVBBRSXNVSJ-UHFFFAOYSA-N
MW292.47 g/mol
LogP3.22
Rot. Bonds11

About 2-[1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-ylamino]-4-methylpentanal

2-[1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-ylamino]-4-methylpentanal (PubChem CID 163953851) has the molecular formula C18H32N2O and a molecular weight of 292.47 g/mol. Its IUPAC name is 2-[1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-ylamino]-4-methylpentanal.

Molecular Properties

Compound Name2-[1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-ylamino]-4-methylpentanal
PubChem CID163953851
Molecular FormulaC18H32N2O
Molecular Weight292.47 g/mol
Exact Mass292.25
IUPAC Name2-[1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-ylamino]-4-methylpentanal
SMILESCCC(CCNCC1=CCCC=C1)NC(C=O)CC(C)C
InChIInChI=1S/C18H32N2O/c1-4-17(20-18(14-21)12-15(2)3)10-11-19-13-16-8-6-5-7-9-16/h6,8-9,14-15,17-20H,4-5,7,10-13H2,1-3H3
InChIKeySBQQVBBRSXNVSJ-UHFFFAOYSA-N
XLogP3.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-ylamino]-4-methylpentanal?
The IUPAC name of 2-[1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-ylamino]-4-methylpentanal (CID 163953851) is 2-[1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-ylamino]-4-methylpentanal.
What is the SMILES notation for 2-[1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-ylamino]-4-methylpentanal?
The canonical SMILES for 2-[1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-ylamino]-4-methylpentanal is CCC(CCNCC1=CCCC=C1)NC(C=O)CC(C)C.
What is the InChIKey of 2-[1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-ylamino]-4-methylpentanal?
The InChIKey is SBQQVBBRSXNVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O/c1-4-17(20-18(14-21)12-15(2)3)10-11-19-13-16-8-6-5-7-9-16/h6,8-9,14-15,17-20H,4-5,7,10-13H2,1-3H3.
What are the key properties of 2-[1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-ylamino]-4-methylpentanal?
2-[1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-ylamino]-4-methylpentanal has a molecular weight of 292.47 g/mol, XLogP of 3.22, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-ylamino]-4-methylpentanal is sourced from PubChem (CID 163953851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).