(3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol

C16H25N3O3 — CID 171190109

IUPAC(3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
SMILESCc1ccc([C@H](N2CCNCC2)C(C)(C)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O3/c1-12-4-5-13(10-14(12)19(21)22)15(16(2,3)11-20)18-8-6-17-7-9-18/h4-5,10,15,17,20H,6-9,11H2,1-3H3/t15-/m0/s1
InChIKeyIYAMPQRXQRDJQP-HNNXBMFYSA-N
MW307.39 g/mol
LogP1.87
Rot. Bonds5

About (3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol

(3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol (PubChem CID 171190109) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
PubChem CID171190109
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
SMILESCc1ccc([C@H](N2CCNCC2)C(C)(C)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O3/c1-12-4-5-13(10-14(12)19(21)22)15(16(2,3)11-20)18-8-6-17-7-9-18/h4-5,10,15,17,20H,6-9,11H2,1-3H3/t15-/m0/s1
InChIKeyIYAMPQRXQRDJQP-HNNXBMFYSA-N
XLogP1.87
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.87
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

(3S)-3-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171189999
1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303761
1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine
CID 171278765
(3R)-3-(4-bromophenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190451
(3R)-3-(1H-indol-5-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190618
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropyl]piperazine
CID 171288650
1-[(R)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine
CID 171291399
1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine
CID 171291415
2-bromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171190596
(3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190444
2-fluoro-5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]benzonitrile
CID 171190177
1-[(S)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171278775

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol (CID 171190109) is (3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol is Cc1ccc([C@H](N2CCNCC2)C(C)(C)CO)cc1[N+](=O)[O-].
What is the InChIKey of (3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol?
The InChIKey is IYAMPQRXQRDJQP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-12-4-5-13(10-14(12)19(21)22)15(16(2,3)11-20)18-8-6-17-7-9-18/h4-5,10,15,17,20H,6-9,11H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol?
(3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol has a molecular weight of 307.39 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171190109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).