1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride

C16H23Cl2N3O2 — CID 120841447

IUPAC1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CN2CCC(NCC3CC3)CC2)cc1Cl
InChIInChI=1S/C16H22ClN3O2.ClH/c17-15-9-13(3-4-16(15)20(21)22)11-19-7-5-14(6-8-19)18-10-12-1-2-12;/h3-4,9,12,14,18H,1-2,5-8,10-11H2;1H
InChIKeyWECGOGSEVPOEAW-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.63
Rot. Bonds6

About 1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride

1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride (PubChem CID 120841447) has the molecular formula C16H23Cl2N3O2 and a molecular weight of 360.29 g/mol. Its IUPAC name is 1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
PubChem CID120841447
Molecular FormulaC16H23Cl2N3O2
Molecular Weight360.29 g/mol
Exact Mass359.12
IUPAC Name1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CN2CCC(NCC3CC3)CC2)cc1Cl
InChIInChI=1S/C16H22ClN3O2.ClH/c17-15-9-13(3-4-16(15)20(21)22)11-19-7-5-14(6-8-19)18-10-12-1-2-12;/h3-4,9,12,14,18H,1-2,5-8,10-11H2;1H
InChIKeyWECGOGSEVPOEAW-UHFFFAOYSA-N
XLogP3.63
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.63
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-(cyclopropylmethyl)-1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-amine
CID 119926501
1-[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 120838115
[1-[(3-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 120836640
N-(cyclopropylmethyl)-1-[(3,5-dichlorophenyl)methyl]piperidin-4-amine
CID 115306881
N-[[1-[(2-nitrophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 63847912
1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120840154
1-[1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]piperazine
CID 120968007
2-[[4-[(3-chloro-4-nitrophenyl)methyl]piperazin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 86791745
5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide
CID 8590047
N-methyl-1-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922494
N-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine
CID 115307590
N-(cyclopropylmethyl)-1-[(2-methylquinolin-6-yl)methyl]piperidin-4-amine;hydrochloride
CID 120841570

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride?
The IUPAC name of 1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride (CID 120841447) is 1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride?
The canonical SMILES for 1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride is Cl.O=[N+]([O-])c1ccc(CN2CCC(NCC3CC3)CC2)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride?
The InChIKey is WECGOGSEVPOEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2.ClH/c17-15-9-13(3-4-16(15)20(21)22)11-19-7-5-14(6-8-19)18-10-12-1-2-12;/h3-4,9,12,14,18H,1-2,5-8,10-11H2;1H.
What are the key properties of 1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride?
1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride has a molecular weight of 360.29 g/mol, XLogP of 3.63, 6 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]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride is sourced from PubChem (CID 120841447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).