(3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine

C14H20ClN3O2 — CID 118550155

IUPAC(3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine
SMILESCC[C@H]1CN(Cc2cc(Cl)cc([N+](=O)[O-])c2C)CCN1
InChIInChI=1S/C14H20ClN3O2/c1-3-13-9-17(5-4-16-13)8-11-6-12(15)7-14(10(11)2)18(19)20/h6-7,13,16H,3-5,8-9H2,1-2H3/t13-/m0/s1
InChIKeyCKUHLVROMDZYID-ZDUSSCGKSA-N
MW297.79 g/mol
LogP2.74
Rot. Bonds4

About (3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine

(3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine (PubChem CID 118550155) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is (3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine.

Molecular Properties

Compound Name(3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine
PubChem CID118550155
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name(3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine
SMILESCC[C@H]1CN(Cc2cc(Cl)cc([N+](=O)[O-])c2C)CCN1
InChIInChI=1S/C14H20ClN3O2/c1-3-13-9-17(5-4-16-13)8-11-6-12(15)7-14(10(11)2)18(19)20/h6-7,13,16H,3-5,8-9H2,1-2H3/t13-/m0/s1
InChIKeyCKUHLVROMDZYID-ZDUSSCGKSA-N
XLogP2.74
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 52.74
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-[(2,5-dichlorophenyl)methyl]-3-ethylpiperazine
CID 65317407
(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975926
1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine
CID 114860278
[(2R)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-propylpiperazin-1-yl]-cyclopentylmethanone
CID 118544605
tert-butyl (2S)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 118452263
[4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 126744704
1-(bromomethyl)-5-chloro-2-methyl-3-nitrobenzene
CID 130779304
1-[(5-chloro-2-nitrophenyl)methyl]-2,5-diethylpiperazine
CID 79556979
(3R)-1-benzyl-3-ethylpiperazine
CID 45356982
4-[(2,5-dichloro-3-nitrophenyl)methyl]-2-methylpiperazine-1-carbaldehyde
CID 174992766
1-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpiperidin-4-ol
CID 114511012
(3R)-1-[(5-fluoro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975768

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine?
The IUPAC name of (3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine (CID 118550155) is (3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine.
What is the SMILES notation for (3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine?
The canonical SMILES for (3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine is CC[C@H]1CN(Cc2cc(Cl)cc([N+](=O)[O-])c2C)CCN1.
What is the InChIKey of (3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine?
The InChIKey is CKUHLVROMDZYID-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-3-13-9-17(5-4-16-13)8-11-6-12(15)7-14(10(11)2)18(19)20/h6-7,13,16H,3-5,8-9H2,1-2H3/t13-/m0/s1.
What are the key properties of (3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine?
(3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine has a molecular weight of 297.79 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine is sourced from PubChem (CID 118550155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).