1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride

C12H19Cl2N3O3 — CID 3027608

IUPAC1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride
SMILESCC(C)(C)NCC(O)c1cc(Cl)c(N)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H18ClN3O3.ClH/c1-12(2,3)15-6-10(17)7-4-8(13)11(14)9(5-7)16(18)19;/h4-5,10,15,17H,6,14H2,1-3H3;1H
InChIKeyQZXLIBQJXSRDAK-UHFFFAOYSA-N
MW324.21 g/mol
LogP2.67
Rot. Bonds4

About 1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride

1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride (PubChem CID 3027608) has the molecular formula C12H19Cl2N3O3 and a molecular weight of 324.21 g/mol. Its IUPAC name is 1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride.

Molecular Properties

Compound Name1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride
PubChem CID3027608
Molecular FormulaC12H19Cl2N3O3
Molecular Weight324.21 g/mol
Exact Mass323.08
IUPAC Name1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride
SMILESCC(C)(C)NCC(O)c1cc(Cl)c(N)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C12H18ClN3O3.ClH/c1-12(2,3)15-6-10(17)7-4-8(13)11(14)9(5-7)16(18)19;/h4-5,10,15,17H,6,14H2,1-3H3;1H
InChIKeyQZXLIBQJXSRDAK-UHFFFAOYSA-N
XLogP2.67
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 52.67
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

4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145025
1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol
CID 115476311
1-(4-aminophenyl)-2-(tert-butylamino)ethanol;hydrochloride
CID 172679747
6-[2-(tert-butylamino)-1-hydroxyethyl]-8-chloro-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 70510329
4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid
CID 52933040
4-amino-3-chloro-N-(2-hydroxypropyl)-N-methyl-5-nitrobenzamide
CID 62338016
6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-[1-(2-nitrophenyl)ethyl]hexanoic acid
CID 67788892
4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
CID 79385580
1-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichlorophenyl]-3-phenylurea
CID 12861527
N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide
CID 62155140
4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide
CID 62199360
1-[4-amino-5-chloro-3-(2-hydroxypropylamino)-2-nitrophenyl]propan-2-ol
CID 88617345

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride?
The IUPAC name of 1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride (CID 3027608) is 1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride.
What is the SMILES notation for 1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride?
The canonical SMILES for 1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride is CC(C)(C)NCC(O)c1cc(Cl)c(N)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of 1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride?
The InChIKey is QZXLIBQJXSRDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3.ClH/c1-12(2,3)15-6-10(17)7-4-8(13)11(14)9(5-7)16(18)19;/h4-5,10,15,17H,6,14H2,1-3H3;1H.
What are the key properties of 1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride?
1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride has a molecular weight of 324.21 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride is sourced from PubChem (CID 3027608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).