1-[3-amino-2-(methylamino)-5-nitrophenyl]propan-2-ol;hydrochloride

C10H16ClN3O3 — CID 19836331

IUPAC1-[3-amino-2-(methylamino)-5-nitrophenyl]propan-2-ol;hydrochloride
SMILESCNc1c(N)cc([N+](=O)[O-])cc1CC(C)O.Cl
InChIInChI=1S/C10H15N3O3.ClH/c1-6(14)3-7-4-8(13(15)16)5-9(11)10(7)12-2;/h4-6,12,14H,3,11H2,1-2H3;1H
InChIKeyAGYUIPOOCKDSDP-UHFFFAOYSA-N
MW261.71 g/mol
LogP1.56
Rot. Bonds4

About 1-[3-amino-2-(methylamino)-5-nitrophenyl]propan-2-ol;hydrochloride

1-[3-amino-2-(methylamino)-5-nitrophenyl]propan-2-ol;hydrochloride (PubChem CID 19836331) has the molecular formula C10H16ClN3O3 and a molecular weight of 261.71 g/mol. Its IUPAC name is 1-[3-amino-2-(methylamino)-5-nitrophenyl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[3-amino-2-(methylamino)-5-nitrophenyl]propan-2-ol;hydrochloride
PubChem CID19836331
Molecular FormulaC10H16ClN3O3
Molecular Weight261.71 g/mol
Exact Mass261.09
IUPAC Name1-[3-amino-2-(methylamino)-5-nitrophenyl]propan-2-ol;hydrochloride
SMILESCNc1c(N)cc([N+](=O)[O-])cc1CC(C)O.Cl
InChIInChI=1S/C10H15N3O3.ClH/c1-6(14)3-7-4-8(13(15)16)5-9(11)10(7)12-2;/h4-6,12,14H,3,11H2,1-2H3;1H
InChIKeyAGYUIPOOCKDSDP-UHFFFAOYSA-N
XLogP1.56
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-(3-fluoro-2-methoxy-5-nitrophenyl)propan-2-ol
CID 117329841
1-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol
CID 154107441
1-(2-fluoro-4-nitrophenyl)propan-2-ol
CID 63201423
1-(5-nitro-1H-indol-3-yl)propan-2-ol
CID 11218277
1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol
CID 88617345
1-[4-nitro-2-(trifluoromethyl)phenyl]propan-2-ol
CID 55161824
2,6-dibromo-N-methyl-4-nitroaniline
CID 67155784
2-[(2-amino-6-fluoro-4-nitrophenyl)sulfonylamino]-N-methylpropanamide
CID 62159409
methyl 2-(2-amino-6-methyl-4-nitrophenyl)acetate
CID 171030720
2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
CID 96908587
1-(2-amino-5-nitrophenyl)sulfonylethanol
CID 67948143
2,3-dibutyl-5-nitroaniline
CID 67257238

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-2-(methylamino)-5-nitrophenyl]propan-2-ol;hydrochloride?
The IUPAC name of 1-[3-amino-2-(methylamino)-5-nitrophenyl]propan-2-ol;hydrochloride (CID 19836331) is 1-[3-amino-2-(methylamino)-5-nitrophenyl]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[3-amino-2-(methylamino)-5-nitrophenyl]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[3-amino-2-(methylamino)-5-nitrophenyl]propan-2-ol;hydrochloride is CNc1c(N)cc([N+](=O)[O-])cc1CC(C)O.Cl.
What is the InChIKey of 1-[3-amino-2-(methylamino)-5-nitrophenyl]propan-2-ol;hydrochloride?
The InChIKey is AGYUIPOOCKDSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3.ClH/c1-6(14)3-7-4-8(13(15)16)5-9(11)10(7)12-2;/h4-6,12,14H,3,11H2,1-2H3;1H.
What are the key properties of 1-[3-amino-2-(methylamino)-5-nitrophenyl]propan-2-ol;hydrochloride?
1-[3-amino-2-(methylamino)-5-nitrophenyl]propan-2-ol;hydrochloride has a molecular weight of 261.71 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-2-(methylamino)-5-nitrophenyl]propan-2-ol;hydrochloride is sourced from PubChem (CID 19836331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).