[4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol

C18H27N3O6 — CID 133308930

IUPAC[4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(NCC2CCCOC2C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O6/c1-11-13(10-22)8-14(20(23)24)15(16(11)21(25)26)19-9-12-6-5-7-27-17(12)18(2,3)4/h8,12,17,19,22H,5-7,9-10H2,1-4H3
InChIKeyTWVUCFJTABBQLD-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.56
Rot. Bonds6

About [4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol

[4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol (PubChem CID 133308930) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is [4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol.

Molecular Properties

Compound Name[4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol
PubChem CID133308930
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Name[4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol
SMILESCc1c(CO)cc([N+](=O)[O-])c(NCC2CCCOC2C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C18H27N3O6/c1-11-13(10-22)8-14(20(23)24)15(16(11)21(25)26)19-9-12-6-5-7-27-17(12)18(2,3)4/h8,12,17,19,22H,5-7,9-10H2,1-4H3
InChIKeyTWVUCFJTABBQLD-UHFFFAOYSA-N
XLogP3.56
TPSA127.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol
CID 133437876
N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402070
2-[[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]methyl]-2-methylcyclohexan-1-ol
CID 133343989
N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133308975
N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine
CID 133308990
N-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine
CID 133308946
[4-[[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]amino]-2-methyl-3,5-dinitrophenyl]methanol
CID 99780718
[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
CID 533681
N-[(2-tert-butyloxolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133339782
[4-nitro-3-[(2-propan-2-yloxan-3-yl)methylamino]phenyl]methanol
CID 133438137
1-tert-butyl-4-[4-(hydroxymethyl)-3-methyl-2,6-dinitroanilino]pyrrolidin-2-one
CID 133342332
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111622941

Frequently Asked Questions

What is the IUPAC name of [4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol?
The IUPAC name of [4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol (CID 133308930) is [4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol.
What is the SMILES notation for [4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol?
The canonical SMILES for [4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol is Cc1c(CO)cc([N+](=O)[O-])c(NCC2CCCOC2C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of [4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol?
The InChIKey is TWVUCFJTABBQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6/c1-11-13(10-22)8-14(20(23)24)15(16(11)21(25)26)19-9-12-6-5-7-27-17(12)18(2,3)4/h8,12,17,19,22H,5-7,9-10H2,1-4H3.
What are the key properties of [4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol?
[4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol has a molecular weight of 381.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol is sourced from PubChem (CID 133308930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).