1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride

C12H17Cl2N3O2 — CID 120840154

IUPAC1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
SMILESCC1CN(Cc2ccc([N+](=O)[O-])c(Cl)c2)CCN1.Cl
InChIInChI=1S/C12H16ClN3O2.ClH/c1-9-7-15(5-4-14-9)8-10-2-3-12(16(17)18)11(13)6-10;/h2-3,6,9,14H,4-5,7-8H2,1H3;1H
InChIKeyJCRODXRDLUQMRM-UHFFFAOYSA-N
MW306.19 g/mol
LogP2.46
Rot. Bonds3

About 1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride

1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride (PubChem CID 120840154) has the molecular formula C12H17Cl2N3O2 and a molecular weight of 306.19 g/mol. Its IUPAC name is 1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
PubChem CID120840154
Molecular FormulaC12H17Cl2N3O2
Molecular Weight306.19 g/mol
Exact Mass305.07
IUPAC Name1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
SMILESCC1CN(Cc2ccc([N+](=O)[O-])c(Cl)c2)CCN1.Cl
InChIInChI=1S/C12H16ClN3O2.ClH/c1-9-7-15(5-4-14-9)8-10-2-3-12(16(17)18)11(13)6-10;/h2-3,6,9,14H,4-5,7-8H2,1H3;1H
InChIKeyJCRODXRDLUQMRM-UHFFFAOYSA-N
XLogP2.46
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine
CID 113335445
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418
(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975926
1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968007
1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 65419171
(3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975768
[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 120836640
methyl 2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]-2-nitrophenoxy]acetate
CID 120845540
1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 120838115
(3R)-1-[(4-chloro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 168510109
(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949
4-[(4-chloro-3-nitrophenyl)methyl]-2-methylmorpholine
CID 43350266

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride?
The IUPAC name of 1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride (CID 120840154) is 1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride?
The canonical SMILES for 1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride is CC1CN(Cc2ccc([N+](=O)[O-])c(Cl)c2)CCN1.Cl.
What is the InChIKey of 1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride?
The InChIKey is JCRODXRDLUQMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2.ClH/c1-9-7-15(5-4-14-9)8-10-2-3-12(16(17)18)11(13)6-10;/h2-3,6,9,14H,4-5,7-8H2,1H3;1H.
What are the key properties of 1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride?
1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride has a molecular weight of 306.19 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride is sourced from PubChem (CID 120840154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).