1-(3-aminobutyl)-N-[(3-chlorophenyl)methyl]-N-(4-nitrophenyl)piperidin-4-amine

C22H29ClN4O2 — CID 69104482

IUPAC1-(3-aminobutyl)-N-[(3-chlorophenyl)methyl]-N-(4-nitrophenyl)piperidin-4-amine
SMILESCC(N)CCN1CCC(N(Cc2cccc(Cl)c2)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H29ClN4O2/c1-17(24)9-12-25-13-10-21(11-14-25)26(16-18-3-2-4-19(23)15-18)20-5-7-22(8-6-20)27(28)29/h2-8,15,17,21H,9-14,16,24H2,1H3
InChIKeyTZVFRLPWHSKRFM-UHFFFAOYSA-N
MW416.95 g/mol
LogP4.46
Rot. Bonds8

About 1-(3-aminobutyl)-N-[(3-chlorophenyl)methyl]-N-(4-nitrophenyl)piperidin-4-amine

1-(3-aminobutyl)-N-[(3-chlorophenyl)methyl]-N-(4-nitrophenyl)piperidin-4-amine (PubChem CID 69104482) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-(3-aminobutyl)-N-[(3-chlorophenyl)methyl]-N-(4-nitrophenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(3-aminobutyl)-N-[(3-chlorophenyl)methyl]-N-(4-nitrophenyl)piperidin-4-amine
PubChem CID69104482
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name1-(3-aminobutyl)-N-[(3-chlorophenyl)methyl]-N-(4-nitrophenyl)piperidin-4-amine
SMILESCC(N)CCN1CCC(N(Cc2cccc(Cl)c2)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H29ClN4O2/c1-17(24)9-12-25-13-10-21(11-14-25)26(16-18-3-2-4-19(23)15-18)20-5-7-22(8-6-20)27(28)29/h2-8,15,17,21H,9-14,16,24H2,1H3
InChIKeyTZVFRLPWHSKRFM-UHFFFAOYSA-N
XLogP4.46
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-(3-aminobutyl)piperidin-4-yl]-[(3-cyanophenyl)methyl]amino]phenyl] methanesulfonate
CID 87695294
1-[(3R)-3-aminobutyl]-N-(4-fluorophenyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine
CID 69104364
methyl 4-[[4-[[1-(3-aminobutyl)piperidin-4-yl]-benzylamino]phenyl]methyl]benzoate
CID 69104479
1-(3-chlorophenyl)-3-(4-nitrophenyl)propan-2-amine
CID 65017477
N-methyl-N-(4-nitrophenyl)-1-(2-pyrazol-1-ylethyl)piperidin-4-amine
CID 133454251
4-[N-[(3,4-dimethylphenyl)methyl]-4-nitroanilino]cyclohexan-1-ol
CID 141015254
N-[(3-chlorophenyl)methyl]-N-[(4-nitrophenyl)methyl]methanesulfonamide
CID 141467047
1-N-[(3-chlorophenyl)methyl]-1-N-methylbutane-1,3-diamine;dihydrochloride
CID 50988303
4-[N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-nitroanilino]cyclohexane-1-carboxamide
CID 141015244
tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
CID 10341997
2-[(3-chlorophenyl)methyl-[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-propylpropanamide
CID 132614588
N-[(3-chlorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 62537905

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminobutyl)-N-[(3-chlorophenyl)methyl]-N-(4-nitrophenyl)piperidin-4-amine?
The IUPAC name of 1-(3-aminobutyl)-N-[(3-chlorophenyl)methyl]-N-(4-nitrophenyl)piperidin-4-amine (CID 69104482) is 1-(3-aminobutyl)-N-[(3-chlorophenyl)methyl]-N-(4-nitrophenyl)piperidin-4-amine.
What is the SMILES notation for 1-(3-aminobutyl)-N-[(3-chlorophenyl)methyl]-N-(4-nitrophenyl)piperidin-4-amine?
The canonical SMILES for 1-(3-aminobutyl)-N-[(3-chlorophenyl)methyl]-N-(4-nitrophenyl)piperidin-4-amine is CC(N)CCN1CCC(N(Cc2cccc(Cl)c2)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-(3-aminobutyl)-N-[(3-chlorophenyl)methyl]-N-(4-nitrophenyl)piperidin-4-amine?
The InChIKey is TZVFRLPWHSKRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-17(24)9-12-25-13-10-21(11-14-25)26(16-18-3-2-4-19(23)15-18)20-5-7-22(8-6-20)27(28)29/h2-8,15,17,21H,9-14,16,24H2,1H3.
What are the key properties of 1-(3-aminobutyl)-N-[(3-chlorophenyl)methyl]-N-(4-nitrophenyl)piperidin-4-amine?
1-(3-aminobutyl)-N-[(3-chlorophenyl)methyl]-N-(4-nitrophenyl)piperidin-4-amine has a molecular weight of 416.95 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminobutyl)-N-[(3-chlorophenyl)methyl]-N-(4-nitrophenyl)piperidin-4-amine is sourced from PubChem (CID 69104482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).