N-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine

C14H16ClN3O2 — CID 43785748

IUPACN-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine
SMILESC#CCN1CCC(Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H16ClN3O2/c1-2-7-17-8-5-11(6-9-17)16-12-3-4-13(15)14(10-12)18(19)20/h1,3-4,10-11,16H,5-9H2
InChIKeyWEDVVYOKHHISOD-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.76
Rot. Bonds4

About N-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine

N-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine (PubChem CID 43785748) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine
PubChem CID43785748
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC NameN-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine
SMILESC#CCN1CCC(Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C14H16ClN3O2/c1-2-7-17-8-5-11(6-9-17)16-12-3-4-13(15)14(10-12)18(19)20/h1,3-4,10-11,16H,5-9H2
InChIKeyWEDVVYOKHHISOD-UHFFFAOYSA-N
XLogP2.76
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.76
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dichlorophenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43760832
methyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate
CID 43778965
3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol
CID 43792219
4-chloro-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 64594680
1-ethyl-N-(4-fluoro-3-nitrophenyl)piperidin-4-amine
CID 43719257
N-(4-chloro-3-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43719499
N-(3-methylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43755634
N-(3-ethynylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43755521
N-[4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenyl]acetamide
CID 43756950
2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide
CID 43767957
1-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
N-(4-chloro-3-nitrophenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81466441

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine (CID 43785748) is N-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine is C#CCN1CCC(Nc2ccc(Cl)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine?
The InChIKey is WEDVVYOKHHISOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-2-7-17-8-5-11(6-9-17)16-12-3-4-13(15)14(10-12)18(19)20/h1,3-4,10-11,16H,5-9H2.
What are the key properties of N-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine?
N-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine has a molecular weight of 293.75 g/mol, XLogP of 2.76, 4 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)-1-prop-2-ynylpiperidin-4-amine is sourced from PubChem (CID 43785748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).