[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride

C13H19Cl2N3O2 — CID 120836640

IUPAC[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
SMILESCl.NCC1CCCN(Cc2ccc([N+](=O)[O-])c(Cl)c2)C1
InChIInChI=1S/C13H18ClN3O2.ClH/c14-12-6-10(3-4-13(12)17(18)19)8-16-5-1-2-11(7-15)9-16;/h3-4,6,11H,1-2,5,7-9,15H2;1H
InChIKeyNVLSWURBVXGGCQ-UHFFFAOYSA-N
MW320.22 g/mol
LogP2.84
Rot. Bonds4

About [1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride

[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride (PubChem CID 120836640) has the molecular formula C13H19Cl2N3O2 and a molecular weight of 320.22 g/mol. Its IUPAC name is [1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
PubChem CID120836640
Molecular FormulaC13H19Cl2N3O2
Molecular Weight320.22 g/mol
Exact Mass319.09
IUPAC Name[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
SMILESCl.NCC1CCCN(Cc2ccc([N+](=O)[O-])c(Cl)c2)C1
InChIInChI=1S/C13H18ClN3O2.ClH/c14-12-6-10(3-4-13(12)17(18)19)8-16-5-1-2-11(7-15)9-16;/h3-4,6,11H,1-2,5,7-9,15H2;1H
InChIKeyNVLSWURBVXGGCQ-UHFFFAOYSA-N
XLogP2.84
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 52.84
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-[(4-chlorophenyl)methyl]piperidin-3-yl]methanamine
CID 18426222
N-[[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 120843107
1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120840154
1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968007
1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 120838115
1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 120841447
1-[(4-bromo-3-nitrophenyl)methyl]piperidin-3-amine
CID 115558460
1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910124
(2R)-1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038429
[1-[[4-(difluoromethyl)phenyl]methyl]piperidin-3-yl]methanamine;hydrochloride
CID 120836624
4-[[3-(aminomethyl)piperidin-1-yl]methyl]benzonitrile;hydrochloride
CID 66569597
[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915534

Frequently Asked Questions

What is the IUPAC name of [1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride (CID 120836640) is [1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride is Cl.NCC1CCCN(Cc2ccc([N+](=O)[O-])c(Cl)c2)C1.
What is the InChIKey of [1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride?
The InChIKey is NVLSWURBVXGGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2.ClH/c14-12-6-10(3-4-13(12)17(18)19)8-16-5-1-2-11(7-15)9-16;/h3-4,6,11H,1-2,5,7-9,15H2;1H.
What are the key properties of [1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride?
[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride has a molecular weight of 320.22 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120836640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).