1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine

C13H18ClN3O2 — CID 79867382

IUPAC1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine
SMILESCC1CN(Cc2cc(Cl)ccc2[N+](=O)[O-])CCC1N
InChIInChI=1S/C13H18ClN3O2/c1-9-7-16(5-4-12(9)15)8-10-6-11(14)2-3-13(10)17(18)19/h2-3,6,9,12H,4-5,7-8,15H2,1H3
InChIKeyPQEHFCGITRJVSO-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.42
Rot. Bonds3

About 1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine

1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine (PubChem CID 79867382) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine
PubChem CID79867382
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine
SMILESCC1CN(Cc2cc(Cl)ccc2[N+](=O)[O-])CCC1N
InChIInChI=1S/C13H18ClN3O2/c1-9-7-16(5-4-12(9)15)8-10-6-11(14)2-3-13(10)17(18)19/h2-3,6,9,12H,4-5,7-8,15H2,1H3
InChIKeyPQEHFCGITRJVSO-UHFFFAOYSA-N
XLogP2.42
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.42
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-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-3-amine
CID 79580403
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114511012
2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol
CID 79879742
1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103577236
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502462
N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 79555368
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine
CID 753940
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol
CID 80701975
1-(4-chloro-2-nitrophenyl)sulfonyl-3-methylpiperidin-4-amine;hydrochloride
CID 119984069
1-(5-chloro-2-nitrophenyl)-4-methylpyrrolidin-3-amine
CID 103577570

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine?
The IUPAC name of 1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine (CID 79867382) is 1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine.
What is the SMILES notation for 1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine?
The canonical SMILES for 1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine is CC1CN(Cc2cc(Cl)ccc2[N+](=O)[O-])CCC1N.
What is the InChIKey of 1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine?
The InChIKey is PQEHFCGITRJVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-9-7-16(5-4-12(9)15)8-10-6-11(14)2-3-13(10)17(18)19/h2-3,6,9,12H,4-5,7-8,15H2,1H3.
What are the key properties of 1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine?
1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine has a molecular weight of 283.76 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-amine is sourced from PubChem (CID 79867382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).