(3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

C13H19Cl2N3O3 — CID 171189608

IUPAC(3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc([C@H](CCO)N2CCNCC2)ccc1Cl
InChIInChI=1S/C13H18ClN3O3.ClH/c14-11-2-1-10(9-13(11)17(19)20)12(3-8-18)16-6-4-15-5-7-16;/h1-2,9,12,15,18H,3-8H2;1H/t12-;/m0./s1
InChIKeyKEMMKRNNHDICBX-YDALLXLXSA-N
MW336.22 g/mol
LogP2.00
Rot. Bonds5

About (3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171189608) has the molecular formula C13H19Cl2N3O3 and a molecular weight of 336.22 g/mol. Its IUPAC name is (3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171189608
Molecular FormulaC13H19Cl2N3O3
Molecular Weight336.22 g/mol
Exact Mass335.08
IUPAC Name(3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.O=[N+]([O-])c1cc([C@H](CCO)N2CCNCC2)ccc1Cl
InChIInChI=1S/C13H18ClN3O3.ClH/c14-11-2-1-10(9-13(11)17(19)20)12(3-8-18)16-6-4-15-5-7-16;/h1-2,9,12,15,18H,3-8H2;1H/t12-;/m0./s1
InChIKeyKEMMKRNNHDICBX-YDALLXLXSA-N
XLogP2.00
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2R)-2-(4-chloro-3-nitrophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183496
1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309176
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol
CID 171189473
1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine
CID 171278354
(3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189504
(3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189524
1-[(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171278382
1-[(1S)-1-(4-chloro-3-nitrophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305349
2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171286533
(3R)-3-(3-chlorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189010
1-[(1S)-1-(4-chloro-3-nitrophenyl)prop-2-enyl]piperazine
CID 171278348
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171173820

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171189608) is (3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cl.O=[N+]([O-])c1cc([C@H](CCO)N2CCNCC2)ccc1Cl.
What is the InChIKey of (3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is KEMMKRNNHDICBX-YDALLXLXSA-N. The full InChI is InChI=1S/C13H18ClN3O3.ClH/c14-11-2-1-10(9-13(11)17(19)20)12(3-8-18)16-6-4-15-5-7-16;/h1-2,9,12,15,18H,3-8H2;1H/t12-;/m0./s1.
What are the key properties of (3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 336.22 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171189608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).