5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline

C13H18ClN3O2 — CID 62656010

IUPAC5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline
SMILESCN1CCCC(CNc2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18ClN3O2/c1-16-6-2-3-10(9-16)8-15-12-7-11(14)4-5-13(12)17(18)19/h4-5,7,10,15H,2-3,6,8-9H2,1H3
InChIKeyAEDMOJJKPPWRKR-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.00
Rot. Bonds4

About 5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline

5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline (PubChem CID 62656010) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline
PubChem CID62656010
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline
SMILESCN1CCCC(CNc2cc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18ClN3O2/c1-16-6-2-3-10(9-16)8-15-12-7-11(14)4-5-13(12)17(18)19/h4-5,7,10,15H,2-3,6,8-9H2,1H3
InChIKeyAEDMOJJKPPWRKR-UHFFFAOYSA-N
XLogP3.00
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.00
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

3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile
CID 104713599
5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-2-nitroaniline
CID 106026701
4-chloro-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 62655811
1-[1-(5-chloro-2-nitrophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 119961448
5-chloro-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386853
N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline
CID 133430516
3-[(5-chloro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 114147125
5-chloro-N-(3-cyclopentylpropyl)-2-nitroaniline
CID 106012727
(5-chloro-2-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204730
[2-[(5-chloro-2-nitroanilino)methyl]cyclopentyl]methanol
CID 115469733
5-chloro-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 2915714
2-(difluoromethyl)-N-[(1-methylpiperidin-3-yl)methyl]-4-nitroaniline
CID 63734085

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline?
The IUPAC name of 5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline (CID 62656010) is 5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline is CN1CCCC(CNc2cc(Cl)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline?
The InChIKey is AEDMOJJKPPWRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-16-6-2-3-10(9-16)8-15-12-7-11(14)4-5-13(12)17(18)19/h4-5,7,10,15H,2-3,6,8-9H2,1H3.
What are the key properties of 5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline?
5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline has a molecular weight of 283.76 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 62656010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).