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

C12H16ClN3O2 — CID 80554162

IUPAC4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(NCC2CCCNC2)ccc1Cl
InChIInChI=1S/C12H16ClN3O2/c13-11-4-3-10(6-12(11)16(17)18)15-8-9-2-1-5-14-7-9/h3-4,6,9,14-15H,1-2,5,7-8H2
InChIKeyRNWLJWJFWRDLDM-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.66
Rot. Bonds4

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

4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline (PubChem CID 80554162) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline
PubChem CID80554162
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(NCC2CCCNC2)ccc1Cl
InChIInChI=1S/C12H16ClN3O2/c13-11-4-3-10(6-12(11)16(17)18)15-8-9-2-1-5-14-7-9/h3-4,6,9,14-15H,1-2,5,7-8H2
InChIKeyRNWLJWJFWRDLDM-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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-2-ylmethyl)aniline
CID 106633380
2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid
CID 80554039
2,6-dichloro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106891755
4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 80563784
2,4-difluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554250
3-methyl-4-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 55248226
3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline
CID 80553653
4-fluoro-N-(piperidin-3-ylmethyl)aniline
CID 79020016
6-(piperidin-3-ylmethylamino)-1,4-dihydroquinoxaline-2,3-dione
CID 80554033
N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline
CID 63445406
2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554125
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 66079566

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline?
The IUPAC name of 4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline (CID 80554162) is 4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline.
What is the SMILES notation for 4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline?
The canonical SMILES for 4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline is O=[N+]([O-])c1cc(NCC2CCCNC2)ccc1Cl.
What is the InChIKey of 4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline?
The InChIKey is RNWLJWJFWRDLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-11-4-3-10(6-12(11)16(17)18)15-8-9-2-1-5-14-7-9/h3-4,6,9,14-15H,1-2,5,7-8H2.
What are the key properties of 4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline?
4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline has a molecular weight of 269.73 g/mol, XLogP of 2.66, 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-3-ylmethyl)aniline is sourced from PubChem (CID 80554162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).