N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine

C14H20ClN3O2 — CID 61170567

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine
SMILESCCN1CCCC(NCc2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C14H20ClN3O2/c1-2-17-7-3-4-12(10-17)16-9-11-8-13(18(19)20)5-6-14(11)15/h5-6,8,12,16H,2-4,7,9-10H2,1H3
InChIKeyWGWXAAFHSKXCJJ-UHFFFAOYSA-N
MW297.79 g/mol
LogP2.82
Rot. Bonds5

About N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine

N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine (PubChem CID 61170567) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine
PubChem CID61170567
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine
SMILESCCN1CCCC(NCc2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C14H20ClN3O2/c1-2-17-7-3-4-12(10-17)16-9-11-8-13(18(19)20)5-6-14(11)15/h5-6,8,12,16H,2-4,7,9-10H2,1H3
InChIKeyWGWXAAFHSKXCJJ-UHFFFAOYSA-N
XLogP2.82
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.82
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

1-ethyl-N-[(4-nitrophenyl)methyl]piperidin-3-amine
CID 61171344
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine
CID 62546893
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61471859
1-ethyl-N-[(4-methyl-3-nitrophenyl)methyl]piperidin-3-amine
CID 61169013
(1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384193
N-[(2-chloro-5-nitrophenyl)methyl]-3-ethoxycyclobutan-1-amine
CID 103917801
2-[(1-ethylpiperidin-3-yl)amino]-5-nitrobenzonitrile
CID 61171760
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide
CID 43748824
ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
CID 2838050
N-[(2-chloro-5-nitrophenyl)methyl]-2-methoxycyclopentan-1-amine
CID 62086414

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine (CID 61170567) is N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine is CCN1CCCC(NCc2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine?
The InChIKey is WGWXAAFHSKXCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-2-17-7-3-4-12(10-17)16-9-11-8-13(18(19)20)5-6-14(11)15/h5-6,8,12,16H,2-4,7,9-10H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine?
N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine has a molecular weight of 297.79 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-1-ethylpiperidin-3-amine is sourced from PubChem (CID 61170567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).