4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline

C13H21N3O2 — CID 62182775

IUPAC4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline
SMILESCC(C)C(C)N(C)Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O2/c1-9(2)10(3)15(4)8-11-5-6-12(14)13(7-11)16(17)18/h5-7,9-10H,8,14H2,1-4H3
InChIKeyOIAKRWMNLSXPHT-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.65
Rot. Bonds5

About 4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline

4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline (PubChem CID 62182775) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline
PubChem CID62182775
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline
SMILESCC(C)C(C)N(C)Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O2/c1-9(2)10(3)15(4)8-11-5-6-12(14)13(7-11)16(17)18/h5-7,9-10H,8,14H2,1-4H3
InChIKeyOIAKRWMNLSXPHT-UHFFFAOYSA-N
XLogP2.65
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline
CID 62183436
4-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2-nitroaniline
CID 62184539
4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline
CID 55046715
2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 62182979
4-[(4-methoxy-N-methylanilino)methyl]-2-nitroaniline
CID 62208050
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide
CID 62184585
4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-2-nitroaniline
CID 62209250
4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol
CID 97159922
4-(2-methylbutylsulfanylmethyl)-2-nitroaniline
CID 107756573
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline?
The IUPAC name of 4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline (CID 62182775) is 4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline.
What is the SMILES notation for 4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline?
The canonical SMILES for 4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline is CC(C)C(C)N(C)Cc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline?
The InChIKey is OIAKRWMNLSXPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)10(3)15(4)8-11-5-6-12(14)13(7-11)16(17)18/h5-7,9-10H,8,14H2,1-4H3.
What are the key properties of 4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline?
4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline has a molecular weight of 251.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline is sourced from PubChem (CID 62182775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).