1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine

C13H18ClN3O2 — CID 62546893

IUPAC1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine
SMILESCNC1CCCN(Cc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C13H18ClN3O2/c1-15-11-3-2-6-16(9-11)8-10-4-5-12(17(18)19)7-13(10)14/h4-5,7,11,15H,2-3,6,8-9H2,1H3
InChIKeyNQOPKKKUUHNABN-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.43
Rot. Bonds4

About 1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine

1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine (PubChem CID 62546893) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine.

Molecular Properties

Compound Name1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine
PubChem CID62546893
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine
SMILESCNC1CCCN(Cc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C13H18ClN3O2/c1-15-11-3-2-6-16(9-11)8-10-4-5-12(17(18)19)7-13(10)14/h4-5,7,11,15H,2-3,6,8-9H2,1H3
InChIKeyNQOPKKKUUHNABN-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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'}

Analyze 1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
CID 102977721
[1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol
CID 62022542
1-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119919666
N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119918159
N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine
CID 61170567
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976475
1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one
CID 114509031
1-(2-chloro-4-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine;hydrochloride
CID 120714937
1-(2-chloro-5-nitrophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536392
[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 66262013
(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083
4-chloro-2-[[(3S)-3-(2,4-dinitroanilino)piperidin-1-yl]methyl]phenol
CID 97010889

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine?
The IUPAC name of 1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine (CID 62546893) is 1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine.
What is the SMILES notation for 1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine?
The canonical SMILES for 1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine is CNC1CCCN(Cc2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine?
The InChIKey is NQOPKKKUUHNABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-15-11-3-2-6-16(9-11)8-10-4-5-12(17(18)19)7-13(10)14/h4-5,7,11,15H,2-3,6,8-9H2,1H3.
What are the key properties of 1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine?
1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine has a molecular weight of 283.76 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine is sourced from PubChem (CID 62546893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).