N-[[5-[1-(4-methylpentyl)piperidin-3-yl]cyclohexa-2,4-dien-1-yl]methyl]butan-1-amine

C22H40N2 — CID 177154489

IUPACN-[[5-[1-(4-methylpentyl)piperidin-3-yl]cyclohexa-2,4-dien-1-yl]methyl]butan-1-amine
SMILESCCCCNCC1C=CC=C(C2CCCN(CCCC(C)C)C2)C1
InChIInChI=1S/C22H40N2/c1-4-5-13-23-17-20-10-6-11-21(16-20)22-12-8-15-24(18-22)14-7-9-19(2)3/h6,10-11,19-20,22-23H,4-5,7-9,12-18H2,1-3H3
InChIKeyODWXOJKUSNDNPR-UHFFFAOYSA-N
MW332.58 g/mol
LogP5.03
Rot. Bonds10

About N-[[5-[1-(4-methylpentyl)piperidin-3-yl]cyclohexa-2,4-dien-1-yl]methyl]butan-1-amine

N-[[5-[1-(4-methylpentyl)piperidin-3-yl]cyclohexa-2,4-dien-1-yl]methyl]butan-1-amine (PubChem CID 177154489) has the molecular formula C22H40N2 and a molecular weight of 332.58 g/mol. Its IUPAC name is N-[[5-[1-(4-methylpentyl)piperidin-3-yl]cyclohexa-2,4-dien-1-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[5-[1-(4-methylpentyl)piperidin-3-yl]cyclohexa-2,4-dien-1-yl]methyl]butan-1-amine
PubChem CID177154489
Molecular FormulaC22H40N2
Molecular Weight332.58 g/mol
Exact Mass332.32
IUPAC NameN-[[5-[1-(4-methylpentyl)piperidin-3-yl]cyclohexa-2,4-dien-1-yl]methyl]butan-1-amine
SMILESCCCCNCC1C=CC=C(C2CCCN(CCCC(C)C)C2)C1
InChIInChI=1S/C22H40N2/c1-4-5-13-23-17-20-10-6-11-21(16-20)22-12-8-15-24(18-22)14-7-9-19(2)3/h6,10-11,19-20,22-23H,4-5,7-9,12-18H2,1-3H3
InChIKeyODWXOJKUSNDNPR-UHFFFAOYSA-N
XLogP5.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-(4-methylpentyl)piperidin-3-yl]cyclohexa-2,4-dien-1-yl]methyl]butan-1-amine?
The IUPAC name of N-[[5-[1-(4-methylpentyl)piperidin-3-yl]cyclohexa-2,4-dien-1-yl]methyl]butan-1-amine (CID 177154489) is N-[[5-[1-(4-methylpentyl)piperidin-3-yl]cyclohexa-2,4-dien-1-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[5-[1-(4-methylpentyl)piperidin-3-yl]cyclohexa-2,4-dien-1-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[5-[1-(4-methylpentyl)piperidin-3-yl]cyclohexa-2,4-dien-1-yl]methyl]butan-1-amine is CCCCNCC1C=CC=C(C2CCCN(CCCC(C)C)C2)C1.
What is the InChIKey of N-[[5-[1-(4-methylpentyl)piperidin-3-yl]cyclohexa-2,4-dien-1-yl]methyl]butan-1-amine?
The InChIKey is ODWXOJKUSNDNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2/c1-4-5-13-23-17-20-10-6-11-21(16-20)22-12-8-15-24(18-22)14-7-9-19(2)3/h6,10-11,19-20,22-23H,4-5,7-9,12-18H2,1-3H3.
What are the key properties of N-[[5-[1-(4-methylpentyl)piperidin-3-yl]cyclohexa-2,4-dien-1-yl]methyl]butan-1-amine?
N-[[5-[1-(4-methylpentyl)piperidin-3-yl]cyclohexa-2,4-dien-1-yl]methyl]butan-1-amine has a molecular weight of 332.58 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[1-(4-methylpentyl)piperidin-3-yl]cyclohexa-2,4-dien-1-yl]methyl]butan-1-amine is sourced from PubChem (CID 177154489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).