1-benzyl-N-(2-chloro-4-nitrophenyl)-N-methylpyrrolidin-3-amine;2-chloro-N-cyclohexyl-4-nitroaniline;N-(2-chloro-4-nitrophenyl)-N,1-dimethylpyrrolidin-3-amine

C42H51Cl3N8O6 — CID 158178554

IUPAC1-benzyl-N-(2-chloro-4-nitrophenyl)-N-methylpyrrolidin-3-amine;2-chloro-N-cyclohexyl-4-nitroaniline;N-(2-chloro-4-nitrophenyl)-N,1-dimethylpyrrolidin-3-amine
SMILESCN(c1ccc([N+](=O)[O-])cc1Cl)C1CCN(Cc2ccccc2)C1.CN1CCC(N(C)c2ccc([N+](=O)[O-])cc2Cl)C1.O=[N+]([O-])c1ccc(NC2CCCCC2)c(Cl)c1
InChIInChI=1S/C18H20ClN3O2.C12H16ClN3O2.C12H15ClN2O2/c1-20(18-8-7-15(22(23)24)11-17(18)19)16-9-10-21(13-16)12-14-5-3-2-4-6-14;1-14-6-5-10(8-14)15(2)12-4-3-9(16(17)18)7-11(12)13;13-11-8-10(15(16)17)6-7-12(11)14-9-4-2-1-3-5-9/h2-8,11,16H,9-10,12-13H2,1H3;3-4,7,10H,5-6,8H2,1-2H3;6-9,14H,1-5H2
InChIKeyFYHHPDIFSKRJNQ-UHFFFAOYSA-N
MW870.28 g/mol
LogP10.34
Rot. Bonds11

About 1-benzyl-N-(2-chloro-4-nitrophenyl)-N-methylpyrrolidin-3-amine;2-chloro-N-cyclohexyl-4-nitroaniline;N-(2-chloro-4-nitrophenyl)-N,1-dimethylpyrrolidin-3-amine

1-benzyl-N-(2-chloro-4-nitrophenyl)-N-methylpyrrolidin-3-amine;2-chloro-N-cyclohexyl-4-nitroaniline;N-(2-chloro-4-nitrophenyl)-N,1-dimethylpyrrolidin-3-amine (PubChem CID 158178554) has the molecular formula C42H51Cl3N8O6 and a molecular weight of 870.28 g/mol. Its IUPAC name is 1-benzyl-N-(2-chloro-4-nitrophenyl)-N-methylpyrrolidin-3-amine;2-chloro-N-cyclohexyl-4-nitroaniline;N-(2-chloro-4-nitrophenyl)-N,1-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-benzyl-N-(2-chloro-4-nitrophenyl)-N-methylpyrrolidin-3-amine;2-chloro-N-cyclohexyl-4-nitroaniline;N-(2-chloro-4-nitrophenyl)-N,1-dimethylpyrrolidin-3-amine
PubChem CID158178554
Molecular FormulaC42H51Cl3N8O6
Molecular Weight870.28 g/mol
Exact Mass868.30
IUPAC Name1-benzyl-N-(2-chloro-4-nitrophenyl)-N-methylpyrrolidin-3-amine;2-chloro-N-cyclohexyl-4-nitroaniline;N-(2-chloro-4-nitrophenyl)-N,1-dimethylpyrrolidin-3-amine
SMILESCN(c1ccc([N+](=O)[O-])cc1Cl)C1CCN(Cc2ccccc2)C1.CN1CCC(N(C)c2ccc([N+](=O)[O-])cc2Cl)C1.O=[N+]([O-])c1ccc(NC2CCCCC2)c(Cl)c1
InChIInChI=1S/C18H20ClN3O2.C12H16ClN3O2.C12H15ClN2O2/c1-20(18-8-7-15(22(23)24)11-17(18)19)16-9-10-21(13-16)12-14-5-3-2-4-6-14;1-14-6-5-10(8-14)15(2)12-4-3-9(16(17)18)7-11(12)13;13-11-8-10(15(16)17)6-7-12(11)14-9-4-2-1-3-5-9/h2-8,11,16H,9-10,12-13H2,1H3;3-4,7,10H,5-6,8H2,1-2H3;6-9,14H,1-5H2
InChIKeyFYHHPDIFSKRJNQ-UHFFFAOYSA-N
XLogP10.34
TPSA154.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.28
LogP ≤ 510.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile
CID 63625562
[2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrophenyl]methanol
CID 62547499
2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid
CID 62547322
2-chloro-N-(4-methylcyclohexyl)-4-nitroaniline
CID 43081290
N-(2-methoxy-4-nitrophenyl)-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 4279477
(3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine
CID 9109136
N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine
CID 173013327
N-(2-chloro-4-nitrophenyl)oxepan-4-amine
CID 65081631
2-chloro-N-(2,2-dimethylcyclohexyl)-4-nitroaniline
CID 79828883
2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826236
N-(2-chloro-4-nitrophenyl)-N-methylazetidin-3-amine
CID 66181832
N-(2-chloro-4-nitrophenyl)piperidin-4-amine
CID 43345822

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(2-chloro-4-nitrophenyl)-N-methylpyrrolidin-3-amine;2-chloro-N-cyclohexyl-4-nitroaniline;N-(2-chloro-4-nitrophenyl)-N,1-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-benzyl-N-(2-chloro-4-nitrophenyl)-N-methylpyrrolidin-3-amine;2-chloro-N-cyclohexyl-4-nitroaniline;N-(2-chloro-4-nitrophenyl)-N,1-dimethylpyrrolidin-3-amine (CID 158178554) is 1-benzyl-N-(2-chloro-4-nitrophenyl)-N-methylpyrrolidin-3-amine;2-chloro-N-cyclohexyl-4-nitroaniline;N-(2-chloro-4-nitrophenyl)-N,1-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-benzyl-N-(2-chloro-4-nitrophenyl)-N-methylpyrrolidin-3-amine;2-chloro-N-cyclohexyl-4-nitroaniline;N-(2-chloro-4-nitrophenyl)-N,1-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-benzyl-N-(2-chloro-4-nitrophenyl)-N-methylpyrrolidin-3-amine;2-chloro-N-cyclohexyl-4-nitroaniline;N-(2-chloro-4-nitrophenyl)-N,1-dimethylpyrrolidin-3-amine is CN(c1ccc([N+](=O)[O-])cc1Cl)C1CCN(Cc2ccccc2)C1.CN1CCC(N(C)c2ccc([N+](=O)[O-])cc2Cl)C1.O=[N+]([O-])c1ccc(NC2CCCCC2)c(Cl)c1.
What is the InChIKey of 1-benzyl-N-(2-chloro-4-nitrophenyl)-N-methylpyrrolidin-3-amine;2-chloro-N-cyclohexyl-4-nitroaniline;N-(2-chloro-4-nitrophenyl)-N,1-dimethylpyrrolidin-3-amine?
The InChIKey is FYHHPDIFSKRJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2.C12H16ClN3O2.C12H15ClN2O2/c1-20(18-8-7-15(22(23)24)11-17(18)19)16-9-10-21(13-16)12-14-5-3-2-4-6-14;1-14-6-5-10(8-14)15(2)12-4-3-9(16(17)18)7-11(12)13;13-11-8-10(15(16)17)6-7-12(11)14-9-4-2-1-3-5-9/h2-8,11,16H,9-10,12-13H2,1H3;3-4,7,10H,5-6,8H2,1-2H3;6-9,14H,1-5H2.
What are the key properties of 1-benzyl-N-(2-chloro-4-nitrophenyl)-N-methylpyrrolidin-3-amine;2-chloro-N-cyclohexyl-4-nitroaniline;N-(2-chloro-4-nitrophenyl)-N,1-dimethylpyrrolidin-3-amine?
1-benzyl-N-(2-chloro-4-nitrophenyl)-N-methylpyrrolidin-3-amine;2-chloro-N-cyclohexyl-4-nitroaniline;N-(2-chloro-4-nitrophenyl)-N,1-dimethylpyrrolidin-3-amine has a molecular weight of 870.28 g/mol, XLogP of 10.34, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(2-chloro-4-nitrophenyl)-N-methylpyrrolidin-3-amine;2-chloro-N-cyclohexyl-4-nitroaniline;N-(2-chloro-4-nitrophenyl)-N,1-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 158178554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).