N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine

C15H22ClN3O2 — CID 115280933

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
SMILESCC(CN1CCCCC1)NCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22ClN3O2/c1-12(11-18-7-3-2-4-8-18)17-10-13-5-6-14(16)15(9-13)19(20)21/h5-6,9,12,17H,2-4,7-8,10-11H2,1H3
InChIKeyATTGYRQKOQUBGR-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.21
Rot. Bonds6

About N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine

N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine (PubChem CID 115280933) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
PubChem CID115280933
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
SMILESCC(CN1CCCCC1)NCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22ClN3O2/c1-12(11-18-7-3-2-4-8-18)17-10-13-5-6-14(16)15(9-13)19(20)21/h5-6,9,12,17H,2-4,7-8,10-11H2,1H3
InChIKeyATTGYRQKOQUBGR-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-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine
CID 115660183
2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615287
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61471859
N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 78960354
N-[(3-chloro-4-iodophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 103208125
N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 115280686
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703
2-chloro-6-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 62085677
N-[(2-fluoro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 107349047
N-[(3-fluoro-4-methylphenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 63646067
N-[(4-bromophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 43434906
N-[(4-chloro-3-nitrophenyl)methyl]-N-methyl-2-pyrrolidin-1-ylethanamine
CID 63207497

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine (CID 115280933) is N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine is CC(CN1CCCCC1)NCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine?
The InChIKey is ATTGYRQKOQUBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-12(11-18-7-3-2-4-8-18)17-10-13-5-6-14(16)15(9-13)19(20)21/h5-6,9,12,17H,2-4,7-8,10-11H2,1H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine?
N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-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-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine is sourced from PubChem (CID 115280933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).