2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine

C21H31N3 — CID 142032908

IUPAC2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine
SMILESNC1=C(NCCCC2CCN(Cc3ccccc3)CC2)C=CCC1
InChIInChI=1S/C21H31N3/c22-20-10-4-5-11-21(20)23-14-6-9-18-12-15-24(16-13-18)17-19-7-2-1-3-8-19/h1-3,5,7-8,11,18,23H,4,6,9-10,12-17,22H2
InChIKeyITRIZMUSKLXDJT-UHFFFAOYSA-N
MW325.50 g/mol
LogP3.79
Rot. Bonds7

About 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine

2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine (PubChem CID 142032908) has the molecular formula C21H31N3 and a molecular weight of 325.50 g/mol. Its IUPAC name is 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine.

Molecular Properties

Compound Name2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine
PubChem CID142032908
Molecular FormulaC21H31N3
Molecular Weight325.50 g/mol
Exact Mass325.25
IUPAC Name2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine
SMILESNC1=C(NCCCC2CCN(Cc3ccccc3)CC2)C=CCC1
InChIInChI=1S/C21H31N3/c22-20-10-4-5-11-21(20)23-14-6-9-18-12-15-24(16-13-18)17-19-7-2-1-3-8-19/h1-3,5,7-8,11,18,23H,4,6,9-10,12-17,22H2
InChIKeyITRIZMUSKLXDJT-UHFFFAOYSA-N
XLogP3.79
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine;ethane
CID 142032907
1-[3-(1-benzylpiperidin-4-yl)propylamino]-3H-isoquinolin-4-one
CID 58188845
2-(1-benzylpiperidin-4-yl)ethanamine;dihydrochloride
CID 17221509
N-benzyl-2-(1-benzylpiperidin-4-yl)ethanamine;hydrochloride
CID 14096838
5-(1-benzylpiperidin-4-yl)pentanethioamide
CID 139624929
(1-benzylpiperidin-4-yl)methanethiol
CID 88901626
4-(1-benzylpiperidin-4-yl)-N'-hydroxybutanimidamide
CID 86750726
methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride
CID 18621055
4-(1-benzylpiperidin-4-yl)-N,N-diethylbutan-1-amine;ethane
CID 142036971
5-(1-benzylpyrrolidin-3-yl)pentan-1-amine
CID 123137581
1-[4-[3-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propyl]piperidin-1-yl]ethanone
CID 70203425
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenylmethoxyaniline
CID 54330265

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine?
The IUPAC name of 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine (CID 142032908) is 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine.
What is the SMILES notation for 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine?
The canonical SMILES for 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine is NC1=C(NCCCC2CCN(Cc3ccccc3)CC2)C=CCC1.
What is the InChIKey of 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine?
The InChIKey is ITRIZMUSKLXDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3/c22-20-10-4-5-11-21(20)23-14-6-9-18-12-15-24(16-13-18)17-19-7-2-1-3-8-19/h1-3,5,7-8,11,18,23H,4,6,9-10,12-17,22H2.
What are the key properties of 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine?
2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine has a molecular weight of 325.50 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(1-benzylpiperidin-4-yl)propyl]cyclohexa-1,3-diene-1,2-diamine is sourced from PubChem (CID 142032908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).