2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline

C13H21N3O3 — CID 81074477

IUPAC2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline
SMILESCC(C)OCCN(C)Cc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C13H21N3O3/c1-10(2)19-7-6-15(3)9-11-8-12(16(17)18)4-5-13(11)14/h4-5,8,10H,6-7,9,14H2,1-3H3
InChIKeyPDJNNLURSTYBGD-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.03
Rot. Bonds7

About 2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline

2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline (PubChem CID 81074477) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline
PubChem CID81074477
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline
SMILESCC(C)OCCN(C)Cc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C13H21N3O3/c1-10(2)19-7-6-15(3)9-11-8-12(16(17)18)4-5-13(11)14/h4-5,8,10H,6-7,9,14H2,1-3H3
InChIKeyPDJNNLURSTYBGD-UHFFFAOYSA-N
XLogP2.03
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
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

4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline
CID 62193048
4-fluoro-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059061
3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 62183356
5-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81055796
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline
CID 62209688
3-fluoro-4-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059577
2-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]-4-nitroaniline
CID 62207174
3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride
CID 119911556
2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825999
2-(2-methylpropoxymethyl)-4-nitroaniline
CID 62193923
N-methyl-2-[[methyl(3-methylbutyl)amino]methyl]-4-nitroaniline
CID 62207410
2-[[2-hydroxyethyl(methyl)amino]methyl]-4-nitrophenol
CID 68609298

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline?
The IUPAC name of 2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline (CID 81074477) is 2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline.
What is the SMILES notation for 2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline?
The canonical SMILES for 2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline is CC(C)OCCN(C)Cc1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline?
The InChIKey is PDJNNLURSTYBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10(2)19-7-6-15(3)9-11-8-12(16(17)18)4-5-13(11)14/h4-5,8,10H,6-7,9,14H2,1-3H3.
What are the key properties of 2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline?
2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline has a molecular weight of 267.33 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-4-nitroaniline is sourced from PubChem (CID 81074477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).