1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol

C12H18ClN3O4 — CID 88617345

IUPAC1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol
SMILESCC(O)CNc1c(N)c(Cl)cc(CC(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H18ClN3O4/c1-6(17)3-8-4-9(13)10(14)11(12(8)16(19)20)15-5-7(2)18/h4,6-7,15,17-18H,3,5,14H2,1-2H3
InChIKeySSSJWCHYMBBIKM-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.55
Rot. Bonds6

About 1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol

1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol (PubChem CID 88617345) has the molecular formula C12H18ClN3O4 and a molecular weight of 303.75 g/mol. Its IUPAC name is 1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol.

Molecular Properties

Compound Name1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol
PubChem CID88617345
Molecular FormulaC12H18ClN3O4
Molecular Weight303.75 g/mol
Exact Mass303.10
IUPAC Name1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol
SMILESCC(O)CNc1c(N)c(Cl)cc(CC(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H18ClN3O4/c1-6(17)3-8-4-9(13)10(14)11(12(8)16(19)20)15-5-7(2)18/h4,6-7,15,17-18H,3,5,14H2,1-2H3
InChIKeySSSJWCHYMBBIKM-UHFFFAOYSA-N
XLogP1.55
TPSA121.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[4,5-diamino-3-(2-hydroxypropyl)-2-nitrophenyl]propan-2-ol
CID 154107441
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
1-[3-amino-2-(methylamino)-5-nitrophenyl]propan-2-ol;hydrochloride
CID 19836331
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride
CID 3027608
(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 111421866
3,4,6-trichloro-2-nitroaniline
CID 3397577
4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145025
1-(3-nitroanilino)propan-2-ol
CID 43500225

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol?
The IUPAC name of 1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol (CID 88617345) is 1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol.
What is the SMILES notation for 1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol?
The canonical SMILES for 1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol is CC(O)CNc1c(N)c(Cl)cc(CC(C)O)c1[N+](=O)[O-].
What is the InChIKey of 1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol?
The InChIKey is SSSJWCHYMBBIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O4/c1-6(17)3-8-4-9(13)10(14)11(12(8)16(19)20)15-5-7(2)18/h4,6-7,15,17-18H,3,5,14H2,1-2H3.
What are the key properties of 1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol?
1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol has a molecular weight of 303.75 g/mol, XLogP of 1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol is sourced from PubChem (CID 88617345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).