2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol

C13H21N3O3 — CID 106258424

IUPAC2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O3/c1-3-13(4-2,9-17)8-15-11-5-10(14)6-12(7-11)16(18)19/h5-7,15,17H,3-4,8-9,14H2,1-2H3
InChIKeyOSNBFCDMRWMFPT-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.39
Rot. Bonds7

About 2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol

2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol (PubChem CID 106258424) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol
PubChem CID106258424
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O3/c1-3-13(4-2,9-17)8-15-11-5-10(14)6-12(7-11)16(18)19/h5-7,15,17H,3-4,8-9,14H2,1-2H3
InChIKeyOSNBFCDMRWMFPT-UHFFFAOYSA-N
XLogP2.39
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.39
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

2-ethyl-2-[(4-nitroanilino)methyl]butan-1-ol
CID 81413516
2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol
CID 107868534
4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol
CID 80851148
3-(3-amino-5-nitroanilino)propan-1-ol
CID 80772379
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine
CID 114169910
2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol
CID 106258324
ethyl 3-(3-amino-5-nitroanilino)propanoate
CID 80817127
2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol
CID 104626204
2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol
CID 81412445
N-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline
CID 103466749
3-(3-amino-5-nitroanilino)-2-hydroxypropanamide
CID 106178890

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol?
The IUPAC name of 2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol (CID 106258424) is 2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol is CCC(CC)(CO)CNc1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol?
The InChIKey is OSNBFCDMRWMFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-13(4-2,9-17)8-15-11-5-10(14)6-12(7-11)16(18)19/h5-7,15,17H,3-4,8-9,14H2,1-2H3.
What are the key properties of 2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol?
2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol has a molecular weight of 267.33 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol is sourced from PubChem (CID 106258424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).