(2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol

C12H19N3O3 — CID 95567452

IUPAC(2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol
SMILESCC[C@H](CO)NCc1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O3/c1-3-10(8-16)14-7-9-4-5-11(13-2)12(6-9)15(17)18/h4-6,10,13-14,16H,3,7-8H2,1-2H3/t10-/m1/s1
InChIKeyQJIIAXLAETVQIV-SNVBAGLBSA-N
MW253.30 g/mol
LogP1.50
Rot. Bonds7

About (2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol

(2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol (PubChem CID 95567452) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol
PubChem CID95567452
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol
SMILESCC[C@H](CO)NCc1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H19N3O3/c1-3-10(8-16)14-7-9-4-5-11(13-2)12(6-9)15(17)18/h4-6,10,13-14,16H,3,7-8H2,1-2H3/t10-/m1/s1
InChIKeyQJIIAXLAETVQIV-SNVBAGLBSA-N
XLogP1.50
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.50
H-Bond Donors ≤ 53
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-nitrophenyl)methylamino]butan-1-ol
CID 40727263
3-[(4-methyl-3-nitrophenyl)methylamino]pentanenitrile
CID 55101458
N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine
CID 62117990
N-[3-[1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide
CID 56822875
N-[3-[(1R)-1-[[4-(methylamino)-3-nitrophenyl]methylamino]ethyl]phenyl]acetamide
CID 95567466
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
CID 39771878
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
N-methyl-4-[[methyl(2-methylbutyl)amino]methyl]-2-nitroaniline
CID 62182211
4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol
CID 115656426
1-(furan-2-yl)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]ethanol
CID 111579093
4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-N-methyl-2-nitroaniline
CID 79184018
2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol?
The IUPAC name of (2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol (CID 95567452) is (2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol?
The canonical SMILES for (2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol is CC[C@H](CO)NCc1ccc(NC)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol?
The InChIKey is QJIIAXLAETVQIV-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-10(8-16)14-7-9-4-5-11(13-2)12(6-9)15(17)18/h4-6,10,13-14,16H,3,7-8H2,1-2H3/t10-/m1/s1.
What are the key properties of (2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol?
(2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol has a molecular weight of 253.30 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(methylamino)-3-nitrophenyl]methylamino]butan-1-ol is sourced from PubChem (CID 95567452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).