2-(4-methyl-3-nitro-N-propylanilino)ethanol

C12H18N2O3 — CID 62911117

IUPAC2-(4-methyl-3-nitro-N-propylanilino)ethanol
SMILESCCCN(CCO)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3/c1-3-6-13(7-8-15)11-5-4-10(2)12(9-11)14(16)17/h4-5,9,15H,3,6-8H2,1-2H3
InChIKeyKYRCDYFBGZQRIG-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.11
Rot. Bonds6

About 2-(4-methyl-3-nitro-N-propylanilino)ethanol

2-(4-methyl-3-nitro-N-propylanilino)ethanol (PubChem CID 62911117) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(4-methyl-3-nitro-N-propylanilino)ethanol.

Molecular Properties

Compound Name2-(4-methyl-3-nitro-N-propylanilino)ethanol
PubChem CID62911117
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(4-methyl-3-nitro-N-propylanilino)ethanol
SMILESCCCN(CCO)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3/c1-3-6-13(7-8-15)11-5-4-10(2)12(9-11)14(16)17/h4-5,9,15H,3,6-8H2,1-2H3
InChIKeyKYRCDYFBGZQRIG-UHFFFAOYSA-N
XLogP2.11
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.11
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

3-(N-ethyl-4-methyl-3-nitroanilino)propan-1-ol
CID 113468956
methyl 2-(4-methyl-3-nitro-N-propylanilino)acetate
CID 62911973
2-(3-ethoxy-4-nitro-N-propylanilino)ethanol
CID 63676653
2,2-dimethyl-N'-(4-methyl-3-nitrophenyl)-N'-propylpropane-1,3-diamine
CID 79662040
4-ethyl-3-nitro-N,N-dipropylaniline
CID 68587667
2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine
CID 154940241
2-[4-[[4-[bis(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)-2-nitroanilino]-(2-hydroxyethyl)amino]-N-ethyl-3-nitroanilino]ethanol
CID 57034784
3-nitro-4-prop-1-en-2-yl-N,N-dipropylaniline
CID 155580573
methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
CID 62911658
2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol
CID 165108289
1-[4-[ethyl(2-hydroxyethyl)amino]-2-nitrophenyl]ethanone
CID 104529568
2-(3-methyl-4-nitro-N-propylanilino)acetic acid
CID 61009102

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-nitro-N-propylanilino)ethanol?
The IUPAC name of 2-(4-methyl-3-nitro-N-propylanilino)ethanol (CID 62911117) is 2-(4-methyl-3-nitro-N-propylanilino)ethanol.
What is the SMILES notation for 2-(4-methyl-3-nitro-N-propylanilino)ethanol?
The canonical SMILES for 2-(4-methyl-3-nitro-N-propylanilino)ethanol is CCCN(CCO)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methyl-3-nitro-N-propylanilino)ethanol?
The InChIKey is KYRCDYFBGZQRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-6-13(7-8-15)11-5-4-10(2)12(9-11)14(16)17/h4-5,9,15H,3,6-8H2,1-2H3.
What are the key properties of 2-(4-methyl-3-nitro-N-propylanilino)ethanol?
2-(4-methyl-3-nitro-N-propylanilino)ethanol has a molecular weight of 238.29 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-nitro-N-propylanilino)ethanol is sourced from PubChem (CID 62911117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).