N-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine

C15H22ClN3O2 — CID 63745282

IUPACN-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine
SMILESCCCN1CCC(NCc2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22ClN3O2/c1-2-8-18-9-6-12(7-10-18)17-11-13-14(16)4-3-5-15(13)19(20)21/h3-5,12,17H,2,6-11H2,1H3
InChIKeyGEPBZHWIHIFUND-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.21
Rot. Bonds6

About N-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine

N-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine (PubChem CID 63745282) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine
PubChem CID63745282
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine
SMILESCCCN1CCC(NCc2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22ClN3O2/c1-2-8-18-9-6-12(7-10-18)17-11-13-14(16)4-3-5-15(13)19(20)21/h3-5,12,17H,2,6-11H2,1H3
InChIKeyGEPBZHWIHIFUND-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-[(2,6-dichlorophenyl)methyl]-1-methylpiperidin-4-amine
CID 43215915
N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 64908935
N-[(2-chloro-6-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79358443
N-[(2-chloro-6-nitrophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 63745980
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 107348937
2-nitro-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 22772629
N-(2-methyl-3-nitrophenyl)-1-propylazepan-4-amine
CID 65074617
(1S)-N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 81394826
N-[(2-chloro-6-nitrophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 63746470
1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104953057
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine (CID 63745282) is N-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine is CCCN1CCC(NCc2c(Cl)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine?
The InChIKey is GEPBZHWIHIFUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-2-8-18-9-6-12(7-10-18)17-11-13-14(16)4-3-5-15(13)19(20)21/h3-5,12,17H,2,6-11H2,1H3.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine?
N-[(2-chloro-6-nitrophenyl)methyl]-1-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-[(2-chloro-6-nitrophenyl)methyl]-1-propylpiperidin-4-amine is sourced from PubChem (CID 63745282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).