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

C12H17ClN4O2 — CID 83020819

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-4-methylpiperazin-1-amine
SMILESCN1CCN(NCc2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17ClN4O2/c1-15-4-6-16(7-5-15)14-9-10-2-3-11(13)8-12(10)17(18)19/h2-3,8,14H,4-7,9H2,1H3
InChIKeyNLAMLBXYXXYNFZ-UHFFFAOYSA-N
MW284.75 g/mol
LogP1.50
Rot. Bonds4

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

N-[(4-chloro-2-nitrophenyl)methyl]-4-methylpiperazin-1-amine (PubChem CID 83020819) has the molecular formula C12H17ClN4O2 and a molecular weight of 284.75 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-4-methylpiperazin-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-4-methylpiperazin-1-amine
PubChem CID83020819
Molecular FormulaC12H17ClN4O2
Molecular Weight284.75 g/mol
Exact Mass284.10
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-4-methylpiperazin-1-amine
SMILESCN1CCN(NCc2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17ClN4O2/c1-15-4-6-16(7-5-15)14-9-10-2-3-11(13)8-12(10)17(18)19/h2-3,8,14H,4-7,9H2,1H3
InChIKeyNLAMLBXYXXYNFZ-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-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine
CID 83021576
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 62100451
N-[(4-chloro-2-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64907420
4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
CID 62101079
1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine
CID 82721919
1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923396
1-N-[(4-chloro-2-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62101769
N-[(4-chloro-2-nitrophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905224
N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 55036935
(4-chloro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanethione
CID 13101069
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
2-[(4-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 62100924

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-4-methylpiperazin-1-amine?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-4-methylpiperazin-1-amine (CID 83020819) is N-[(4-chloro-2-nitrophenyl)methyl]-4-methylpiperazin-1-amine.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-4-methylpiperazin-1-amine?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-4-methylpiperazin-1-amine is CN1CCN(NCc2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-4-methylpiperazin-1-amine?
The InChIKey is NLAMLBXYXXYNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2/c1-15-4-6-16(7-5-15)14-9-10-2-3-11(13)8-12(10)17(18)19/h2-3,8,14H,4-7,9H2,1H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-4-methylpiperazin-1-amine?
N-[(4-chloro-2-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-[(4-chloro-2-nitrophenyl)methyl]-4-methylpiperazin-1-amine is sourced from PubChem (CID 83020819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).