2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol

C14H22N2O3 — CID 81412445

IUPAC2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol
SMILESCCC(CC)(CO)CNc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C14H22N2O3/c1-4-14(5-2,10-17)9-15-13-7-6-12(16(18)19)8-11(13)3/h6-8,15,17H,4-5,9-10H2,1-3H3
InChIKeyPMPPJVUBROWPAO-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.11
Rot. Bonds7

About 2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol

2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol (PubChem CID 81412445) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol
PubChem CID81412445
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol
SMILESCCC(CC)(CO)CNc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C14H22N2O3/c1-4-14(5-2,10-17)9-15-13-7-6-12(16(18)19)8-11(13)3/h6-8,15,17H,4-5,9-10H2,1-3H3
InChIKeyPMPPJVUBROWPAO-UHFFFAOYSA-N
XLogP3.11
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.11
H-Bond Donors ≤ 52
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

2-ethyl-2-[(4-nitroanilino)methyl]butan-1-ol
CID 81413516
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methylbenzoic acid
CID 81412383
2-methyl-N-(2-methylpentan-2-yl)-4-nitroaniline
CID 113471807
2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106255327
2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106258424
2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol
CID 81418493
2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol
CID 104626204
1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol
CID 103720904
[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol
CID 79479093
3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol
CID 66169292
2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol
CID 106258324
methyl 2-methyl-2-(2-methyl-4-nitroanilino)pentanoate
CID 62004558

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol (CID 81412445) is 2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol is CCC(CC)(CO)CNc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol?
The InChIKey is PMPPJVUBROWPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-14(5-2,10-17)9-15-13-7-6-12(16(18)19)8-11(13)3/h6-8,15,17H,4-5,9-10H2,1-3H3.
What are the key properties of 2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol?
2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol has a molecular weight of 266.34 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol is sourced from PubChem (CID 81412445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).