N-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine

C15H22ClN3O2 — CID 120835447

IUPACN-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine
SMILESCCCN(Cc1ccc([N+](=O)[O-])c(Cl)c1)C1CCNCC1
InChIInChI=1S/C15H22ClN3O2/c1-2-9-18(13-5-7-17-8-6-13)11-12-3-4-15(19(20)21)14(16)10-12/h3-4,10,13,17H,2,5-9,11H2,1H3
InChIKeyLHOQUOFRSVGFRS-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.21
Rot. Bonds6

About N-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine

N-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine (PubChem CID 120835447) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is N-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine
PubChem CID120835447
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC NameN-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine
SMILESCCCN(Cc1ccc([N+](=O)[O-])c(Cl)c1)C1CCNCC1
InChIInChI=1S/C15H22ClN3O2/c1-2-9-18(13-5-7-17-8-6-13)11-12-3-4-15(19(20)21)14(16)10-12/h3-4,10,13,17H,2,5-9,11H2,1H3
InChIKeyLHOQUOFRSVGFRS-UHFFFAOYSA-N
XLogP3.21
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.21
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-[(3-chloro-4-nitrophenyl)methyl]-N-ethylazepan-4-amine;hydrochloride
CID 120844783
N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine
CID 120835248
N-[(3,4-dichlorophenyl)methyl]-N-propylpiperidin-4-amine
CID 60806819
N-[(3-nitrophenyl)methyl]-N-propylpiperidin-4-amine
CID 60805967
N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine
CID 61441186
N-[(5-chloro-2-nitrophenyl)methyl]-N-ethylpiperidin-4-amine
CID 79579986
N-[(3,4-dichlorophenyl)methyl]-N-ethylpiperidin-4-amine
CID 54923832
N-[2-(4-nitrophenyl)ethyl]-N-propylpiperidin-4-amine
CID 60806659
N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921376
5-chloro-2-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994172
N-[(4-chloro-3-nitrophenyl)methyl]-N-(3-methylbutyl)cyclopropanamine
CID 78974069
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-propylpiperidin-4-amine
CID 119932927

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine?
The IUPAC name of N-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine (CID 120835447) is N-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine.
What is the SMILES notation for N-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine?
The canonical SMILES for N-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine is CCCN(Cc1ccc([N+](=O)[O-])c(Cl)c1)C1CCNCC1.
What is the InChIKey of N-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine?
The InChIKey is LHOQUOFRSVGFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-2-9-18(13-5-7-17-8-6-13)11-12-3-4-15(19(20)21)14(16)10-12/h3-4,10,13,17H,2,5-9,11H2,1H3.
What are the key properties of N-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine?
N-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine has a molecular weight of 311.81 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-nitrophenyl)methyl]-N-propylpiperidin-4-amine is sourced from PubChem (CID 120835447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).