4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline

C12H16ClN3O2 — CID 106633380

IUPAC4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(NCC2CCCCN2)ccc1Cl
InChIInChI=1S/C12H16ClN3O2/c13-11-5-4-9(7-12(11)16(17)18)15-8-10-3-1-2-6-14-10/h4-5,7,10,14-15H,1-3,6,8H2
InChIKeyMNRGATNWXHJQKD-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.80
Rot. Bonds4

About 4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline

4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline (PubChem CID 106633380) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline
PubChem CID106633380
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(NCC2CCCCN2)ccc1Cl
InChIInChI=1S/C12H16ClN3O2/c13-11-5-4-9(7-12(11)16(17)18)15-8-10-3-1-2-6-14-10/h4-5,7,10,14-15H,1-3,6,8H2
InChIKeyMNRGATNWXHJQKD-UHFFFAOYSA-N
XLogP2.80
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.80
H-Bond Donors ≤ 52
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

4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554162
4-nitro-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62539886
methyl 2-chloro-5-(piperidin-2-ylmethylamino)benzoate
CID 106633173
3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid
CID 17389918
5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 62378347
4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104973157
N-(3-chloro-4-nitrophenyl)-3-piperidin-2-ylpropanamide
CID 82865738
N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline
CID 63445406
4-chloro-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 64594680
4-bromo-3-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79767439
4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794343
(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195947

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline?
The IUPAC name of 4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline (CID 106633380) is 4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline.
What is the SMILES notation for 4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline?
The canonical SMILES for 4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline is O=[N+]([O-])c1cc(NCC2CCCCN2)ccc1Cl.
What is the InChIKey of 4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline?
The InChIKey is MNRGATNWXHJQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-11-5-4-9(7-12(11)16(17)18)15-8-10-3-1-2-6-14-10/h4-5,7,10,14-15H,1-3,6,8H2.
What are the key properties of 4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline?
4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline has a molecular weight of 269.73 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline is sourced from PubChem (CID 106633380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).