6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol

C15H22ClN3O3 — CID 171299266

IUPAC6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol
SMILESCC(C)C[C@@H](c1c([N+](=O)[O-])ccc(Cl)c1O)N1CCNCC1
InChIInChI=1S/C15H22ClN3O3/c1-10(2)9-13(18-7-5-17-6-8-18)14-12(19(21)22)4-3-11(16)15(14)20/h3-4,10,13,17,20H,5-9H2,1-2H3/t13-/m0/s1
InChIKeyMYVOWLNFVPJNKB-ZDUSSCGKSA-N
MW327.81 g/mol
LogP2.95
Rot. Bonds5

About 6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol

6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol (PubChem CID 171299266) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is 6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol.

Molecular Properties

Compound Name6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol
PubChem CID171299266
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol
SMILESCC(C)C[C@@H](c1c([N+](=O)[O-])ccc(Cl)c1O)N1CCNCC1
InChIInChI=1S/C15H22ClN3O3/c1-10(2)9-13(18-7-5-17-6-8-18)14-12(19(21)22)4-3-11(16)15(14)20/h3-4,10,13,17,20H,5-9H2,1-2H3/t13-/m0/s1
InChIKeyMYVOWLNFVPJNKB-ZDUSSCGKSA-N
XLogP2.95
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride
CID 171299265
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171299205
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301685
6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol
CID 171301734
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol
CID 171301786
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride
CID 171299307
1-[(1R)-1-(5-fluoro-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171290791
3-methyl-6-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-2-nitrophenol
CID 171301666
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171296409
1-[(1S)-1-(4-bromo-3-nitrophenyl)-3-methylbutyl]piperazine
CID 171278297
2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171298308
1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171292553

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol?
The IUPAC name of 6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol (CID 171299266) is 6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol.
What is the SMILES notation for 6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol?
The canonical SMILES for 6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol is CC(C)C[C@@H](c1c([N+](=O)[O-])ccc(Cl)c1O)N1CCNCC1.
What is the InChIKey of 6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol?
The InChIKey is MYVOWLNFVPJNKB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-10(2)9-13(18-7-5-17-6-8-18)14-12(19(21)22)4-3-11(16)15(14)20/h3-4,10,13,17,20H,5-9H2,1-2H3/t13-/m0/s1.
What are the key properties of 6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol?
6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol has a molecular weight of 327.81 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-3-nitrophenol is sourced from PubChem (CID 171299266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).