N-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine

C12H17ClN4O2 — CID 83021576

IUPACN-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine
SMILESCN1CCN(NCc2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C12H17ClN4O2/c1-15-4-6-16(7-5-15)14-9-10-2-3-11(17(18)19)8-12(10)13/h2-3,8,14H,4-7,9H2,1H3
InChIKeyLVJAMWKWPYYPAV-UHFFFAOYSA-N
MW284.75 g/mol
LogP1.50
Rot. Bonds4

About N-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine

N-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine (PubChem CID 83021576) has the molecular formula C12H17ClN4O2 and a molecular weight of 284.75 g/mol. Its IUPAC name is N-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine
PubChem CID83021576
Molecular FormulaC12H17ClN4O2
Molecular Weight284.75 g/mol
Exact Mass284.10
IUPAC NameN-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine
SMILESCN1CCN(NCc2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C12H17ClN4O2/c1-15-4-6-16(7-5-15)14-9-10-2-3-11(17(18)19)8-12(10)13/h2-3,8,14H,4-7,9H2,1H3
InChIKeyLVJAMWKWPYYPAV-UHFFFAOYSA-N
XLogP1.50
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 51.50
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

N-[(4-chloro-2-nitrophenyl)methyl]-4-methylpiperazin-1-amine
CID 83020819
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine
CID 103992089
1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
CID 2838717
1-(2-chloro-4-nitrophenyl)-N-ethoxymethanamine
CID 64974333
N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 64733850
N-[(2-chloro-4-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332093
N-[(2-methoxy-5-nitrophenyl)methyl]piperidin-1-amine
CID 83013548
N-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62636775
N-[(2-chloro-4-nitrophenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 63491389
N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 2892723
N-[(2-chloro-4-nitrophenyl)methyl]-4-ethylsulfonylaniline
CID 133462501

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine?
The IUPAC name of N-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine (CID 83021576) is N-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine.
What is the SMILES notation for N-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine?
The canonical SMILES for N-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine is CN1CCN(NCc2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of N-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine?
The InChIKey is LVJAMWKWPYYPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2/c1-15-4-6-16(7-5-15)14-9-10-2-3-11(17(18)19)8-12(10)13/h2-3,8,14H,4-7,9H2,1H3.
What are the key properties of N-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine?
N-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine has a molecular weight of 284.75 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine is sourced from PubChem (CID 83021576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).