2-methyl-2-[[methyl-[1-(2-methyl-5-nitrophenyl)ethyl]amino]methyl]propane-1,3-diol

C15H24N2O4 — CID 110009344

IUPAC2-methyl-2-[[methyl-[1-(2-methyl-5-nitrophenyl)ethyl]amino]methyl]propane-1,3-diol
SMILESCc1ccc([N+](=O)[O-])cc1C(C)N(C)CC(C)(CO)CO
InChIInChI=1S/C15H24N2O4/c1-11-5-6-13(17(20)21)7-14(11)12(2)16(4)8-15(3,9-18)10-19/h5-7,12,18-19H,8-10H2,1-4H3
InChIKeySCYOCBOJZWLQTE-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.89
Rot. Bonds7

About 2-methyl-2-[[methyl-[1-(2-methyl-5-nitrophenyl)ethyl]amino]methyl]propane-1,3-diol

2-methyl-2-[[methyl-[1-(2-methyl-5-nitrophenyl)ethyl]amino]methyl]propane-1,3-diol (PubChem CID 110009344) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-methyl-2-[[methyl-[1-(2-methyl-5-nitrophenyl)ethyl]amino]methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-methyl-2-[[methyl-[1-(2-methyl-5-nitrophenyl)ethyl]amino]methyl]propane-1,3-diol
PubChem CID110009344
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name2-methyl-2-[[methyl-[1-(2-methyl-5-nitrophenyl)ethyl]amino]methyl]propane-1,3-diol
SMILESCc1ccc([N+](=O)[O-])cc1C(C)N(C)CC(C)(CO)CO
InChIInChI=1S/C15H24N2O4/c1-11-5-6-13(17(20)21)7-14(11)12(2)16(4)8-15(3,9-18)10-19/h5-7,12,18-19H,8-10H2,1-4H3
InChIKeySCYOCBOJZWLQTE-UHFFFAOYSA-N
XLogP1.89
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

ethane;1-methyl-4-nitro-2-propan-2-ylbenzene
CID 143798410
2-[(1S)-1-chloroethyl]-1-methyl-4-nitrobenzene
CID 97184321
N,N-dihydroxy-2-methyl-5-nitroaniline
CID 87329382
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894274
2-(2,5-dinitrophenyl)propan-1-ol
CID 22708683
(2-methyl-5-nitrophenyl)-(4-propan-2-ylphenyl)methanamine
CID 43825315
N-methyl-N-[1-(2-methyl-5-nitrophenyl)propyl]-2,3-dihydro-1H-inden-2-amine
CID 143451704
(3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171248618
(3S)-3-amino-3-(2-fluoro-5-nitrophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171241616
1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine
CID 55091839
2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol
CID 63750417
1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine
CID 62589216

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[methyl-[1-(2-methyl-5-nitrophenyl)ethyl]amino]methyl]propane-1,3-diol?
The IUPAC name of 2-methyl-2-[[methyl-[1-(2-methyl-5-nitrophenyl)ethyl]amino]methyl]propane-1,3-diol (CID 110009344) is 2-methyl-2-[[methyl-[1-(2-methyl-5-nitrophenyl)ethyl]amino]methyl]propane-1,3-diol.
What is the SMILES notation for 2-methyl-2-[[methyl-[1-(2-methyl-5-nitrophenyl)ethyl]amino]methyl]propane-1,3-diol?
The canonical SMILES for 2-methyl-2-[[methyl-[1-(2-methyl-5-nitrophenyl)ethyl]amino]methyl]propane-1,3-diol is Cc1ccc([N+](=O)[O-])cc1C(C)N(C)CC(C)(CO)CO.
What is the InChIKey of 2-methyl-2-[[methyl-[1-(2-methyl-5-nitrophenyl)ethyl]amino]methyl]propane-1,3-diol?
The InChIKey is SCYOCBOJZWLQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-11-5-6-13(17(20)21)7-14(11)12(2)16(4)8-15(3,9-18)10-19/h5-7,12,18-19H,8-10H2,1-4H3.
What are the key properties of 2-methyl-2-[[methyl-[1-(2-methyl-5-nitrophenyl)ethyl]amino]methyl]propane-1,3-diol?
2-methyl-2-[[methyl-[1-(2-methyl-5-nitrophenyl)ethyl]amino]methyl]propane-1,3-diol has a molecular weight of 296.37 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[methyl-[1-(2-methyl-5-nitrophenyl)ethyl]amino]methyl]propane-1,3-diol is sourced from PubChem (CID 110009344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).