2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol

C13H21N3O3 — CID 55046082

IUPAC2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol
SMILESCCCN(CCO)Cc1cc([N+](=O)[O-])ccc1NC
InChIInChI=1S/C13H21N3O3/c1-3-6-15(7-8-17)10-11-9-12(16(18)19)4-5-13(11)14-2/h4-5,9,14,17H,3,6-8,10H2,1-2H3
InChIKeyYSRYTJAIBBOVAX-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.84
Rot. Bonds8

About 2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol

2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol (PubChem CID 55046082) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol.

Molecular Properties

Compound Name2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol
PubChem CID55046082
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol
SMILESCCCN(CCO)Cc1cc([N+](=O)[O-])ccc1NC
InChIInChI=1S/C13H21N3O3/c1-3-6-15(7-8-17)10-11-9-12(16(18)19)4-5-13(11)14-2/h4-5,9,14,17H,3,6-8,10H2,1-2H3
InChIKeyYSRYTJAIBBOVAX-UHFFFAOYSA-N
XLogP1.84
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.84
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

2-[(dipropylamino)methyl]-N-ethyl-4-nitroaniline
CID 62183553
2-[(3-nitrophenyl)methyl-propylamino]ethanol
CID 30981311
2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline
CID 79481333
2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62208133
N-methyl-4-nitro-2-[[pentyl(propan-2-yl)amino]methyl]aniline
CID 62208237
N-methyl-2-[[methyl(3-methylbutyl)amino]methyl]-4-nitroaniline
CID 62207410
2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol
CID 79421462
2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol
CID 62021414
2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide
CID 62150589
N-(cyclopropylmethyl)-N-[(2-hydrazinyl-5-nitrophenyl)methyl]propan-1-amine
CID 62245318
2-[[cyclopropyl(methyl)amino]methyl]-N-methyl-4-nitroaniline
CID 62183239
N-methyl-4-nitro-2-(propoxymethyl)aniline
CID 62195376

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol?
The IUPAC name of 2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol (CID 55046082) is 2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol.
What is the SMILES notation for 2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol?
The canonical SMILES for 2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol is CCCN(CCO)Cc1cc([N+](=O)[O-])ccc1NC.
What is the InChIKey of 2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol?
The InChIKey is YSRYTJAIBBOVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-6-15(7-8-17)10-11-9-12(16(18)19)4-5-13(11)14-2/h4-5,9,14,17H,3,6-8,10H2,1-2H3.
What are the key properties of 2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol?
2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol has a molecular weight of 267.33 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol is sourced from PubChem (CID 55046082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).