2-[benzyl-(3-methyl-4-nitrobutyl)amino]ethanol

C14H22N2O3 — CID 11673392

IUPAC2-[benzyl-(3-methyl-4-nitrobutyl)amino]ethanol
SMILESCC(CCN(CCO)Cc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-13(11-16(18)19)7-8-15(9-10-17)12-14-5-3-2-4-6-14/h2-6,13,17H,7-12H2,1H3
InChIKeyDRKRYNDEHDRFMJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.78
Rot. Bonds9

About 2-[benzyl-(3-methyl-4-nitrobutyl)amino]ethanol

2-[benzyl-(3-methyl-4-nitrobutyl)amino]ethanol (PubChem CID 11673392) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[benzyl-(3-methyl-4-nitrobutyl)amino]ethanol.

Molecular Properties

Compound Name2-[benzyl-(3-methyl-4-nitrobutyl)amino]ethanol
PubChem CID11673392
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-[benzyl-(3-methyl-4-nitrobutyl)amino]ethanol
SMILESCC(CCN(CCO)Cc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-13(11-16(18)19)7-8-15(9-10-17)12-14-5-3-2-4-6-14/h2-6,13,17H,7-12H2,1H3
InChIKeyDRKRYNDEHDRFMJ-UHFFFAOYSA-N
XLogP1.78
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[benzyl(2-hydroxyethyl)amino]-3-methylbutan-2-one
CID 79395191
(2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol
CID 11964376
2-[benzyl-[4,4-dimethyl-3-(methylamino)pentyl]amino]ethanol
CID 62624616
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
2-[benzyl(2-fluoroethyl)amino]ethanol
CID 80601443
1-[benzyl(2-hydroxyethyl)amino]propan-2-one
CID 20674857
2-[2-hydroxyethyl-[(3-nitrophenyl)methyl]amino]ethanol
CID 23180222
(2R,3R)-3,7-bis(dibenzylamino)-1-nitroheptan-2-ol
CID 135005966
2-[benzyl(nonyl)amino]ethanol
CID 63469962
2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyl-1-phenylmethanamine
CID 67016805
2-[benzyl(4-phenylbutyl)amino]ethanol
CID 114334509
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[benzyl(2-hydroxyethyl)amino]ethanol
CID 158603014

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(3-methyl-4-nitrobutyl)amino]ethanol?
The IUPAC name of 2-[benzyl-(3-methyl-4-nitrobutyl)amino]ethanol (CID 11673392) is 2-[benzyl-(3-methyl-4-nitrobutyl)amino]ethanol.
What is the SMILES notation for 2-[benzyl-(3-methyl-4-nitrobutyl)amino]ethanol?
The canonical SMILES for 2-[benzyl-(3-methyl-4-nitrobutyl)amino]ethanol is CC(CCN(CCO)Cc1ccccc1)C[N+](=O)[O-].
What is the InChIKey of 2-[benzyl-(3-methyl-4-nitrobutyl)amino]ethanol?
The InChIKey is DRKRYNDEHDRFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-13(11-16(18)19)7-8-15(9-10-17)12-14-5-3-2-4-6-14/h2-6,13,17H,7-12H2,1H3.
What are the key properties of 2-[benzyl-(3-methyl-4-nitrobutyl)amino]ethanol?
2-[benzyl-(3-methyl-4-nitrobutyl)amino]ethanol has a molecular weight of 266.34 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(3-methyl-4-nitrobutyl)amino]ethanol is sourced from PubChem (CID 11673392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).