[2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol

C13H18N2O4 — CID 61431805

IUPAC[2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol
SMILESCN(CC1CCCO1)c1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C13H18N2O4/c1-14(8-12-3-2-6-19-12)13-5-4-11(15(17)18)7-10(13)9-16/h4-5,7,12,16H,2-3,6,8-9H2,1H3
InChIKeyTXNOPYHNCUVTOT-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.70
Rot. Bonds5

About [2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol

[2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol (PubChem CID 61431805) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is [2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol.

Molecular Properties

Compound Name[2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol
PubChem CID61431805
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name[2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol
SMILESCN(CC1CCCO1)c1ccc([N+](=O)[O-])cc1CO
InChIInChI=1S/C13H18N2O4/c1-14(8-12-3-2-6-19-12)13-5-4-11(15(17)18)7-10(13)9-16/h4-5,7,12,16H,2-3,6,8-9H2,1H3
InChIKeyTXNOPYHNCUVTOT-UHFFFAOYSA-N
XLogP1.70
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

[5-methyl-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]methanol
CID 114054435
[2-[cyclopropyl(methyl)amino]-5-nitrophenyl]methanol
CID 43265160
2-chloro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 62877600
3-amino-N,N-dimethyl-4-[methyl(oxolan-2-ylmethyl)amino]benzenesulfonamide
CID 61431527
[2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-nitrophenyl]methanol
CID 105415671
N-methyl-6-nitro-N-(oxan-2-ylmethyl)quinolin-2-amine
CID 133271741
[2-chloro-6-[methyl(oxolan-2-ylmethyl)amino]phenyl]methanol
CID 61432390
3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 80796745
N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyridin-2-amine
CID 133271782
[2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrophenyl]methanol
CID 62547499
2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
CID 54884261
4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 133271804

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol?
The IUPAC name of [2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol (CID 61431805) is [2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol.
What is the SMILES notation for [2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol?
The canonical SMILES for [2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol is CN(CC1CCCO1)c1ccc([N+](=O)[O-])cc1CO.
What is the InChIKey of [2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol?
The InChIKey is TXNOPYHNCUVTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-14(8-12-3-2-6-19-12)13-5-4-11(15(17)18)7-10(13)9-16/h4-5,7,12,16H,2-3,6,8-9H2,1H3.
What are the key properties of [2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol?
[2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol has a molecular weight of 266.30 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol is sourced from PubChem (CID 61431805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).