N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride

C14H21Cl2N3O2 — CID 119929870

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)CC1CCNCC1.Cl
InChIInChI=1S/C14H20ClN3O2.ClH/c1-17(9-11-4-6-16-7-5-11)10-12-8-13(18(19)20)2-3-14(12)15;/h2-3,8,11,16H,4-7,9-10H2,1H3;1H
InChIKeyKZKABFRHYYHFIV-UHFFFAOYSA-N
MW334.25 g/mol
LogP3.10
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride

N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride (PubChem CID 119929870) has the molecular formula C14H21Cl2N3O2 and a molecular weight of 334.25 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride
PubChem CID119929870
Molecular FormulaC14H21Cl2N3O2
Molecular Weight334.25 g/mol
Exact Mass333.10
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)CC1CCNCC1.Cl
InChIInChI=1S/C14H20ClN3O2.ClH/c1-17(9-11-4-6-16-7-5-11)10-12-8-13(18(19)20)2-3-14(12)15;/h2-3,8,11,16H,4-7,9-10H2,1H3;1H
InChIKeyKZKABFRHYYHFIV-UHFFFAOYSA-N
XLogP3.10
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 53.10
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

N-methyl-2-(4-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 79716950
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
N-[(2-chloro-5-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115624782
N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride
CID 120851650
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119696278
N-[(2-chloro-4-nitrophenyl)methyl]-N-methylazepan-4-amine
CID 104974321
N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 60733726
N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119913258
N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79703825
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119696306
2-chloro-N-methyl-5-nitro-N-piperidin-4-ylbenzamide
CID 43602219

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride (CID 119929870) is N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride is CN(Cc1cc([N+](=O)[O-])ccc1Cl)CC1CCNCC1.Cl.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride?
The InChIKey is KZKABFRHYYHFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2.ClH/c1-17(9-11-4-6-16-7-5-11)10-12-8-13(18(19)20)2-3-14(12)15;/h2-3,8,11,16H,4-7,9-10H2,1H3;1H.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride?
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride has a molecular weight of 334.25 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride is sourced from PubChem (CID 119929870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).