[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol

C13H19N3O5 — CID 533681

IUPAC[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(CO)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-4-10(5-2)14-12-11(15(18)19)6-9(7-17)8(3)13(12)16(20)21/h6,10,14,17H,4-5,7H2,1-3H3
InChIKeyJXPNNQHCFMKVHK-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.90
Rot. Bonds7

About [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol

[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol (PubChem CID 533681) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol.

Molecular Properties

Compound Name[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
PubChem CID533681
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(CO)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-4-10(5-2)14-12-11(15(18)19)6-9(7-17)8(3)13(12)16(20)21/h6,10,14,17H,4-5,7H2,1-3H3
InChIKeyJXPNNQHCFMKVHK-UHFFFAOYSA-N
XLogP2.90
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline;hydrochloride
CID 173289228
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride
CID 19359142
4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline
CID 12767767
[4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium
CID 142248955
2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid
CID 86737989
4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine
CID 86733660
4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline
CID 12767781
N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine
CID 14577884
[4-[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133309693
[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol
CID 133332026
[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate
CID 12940766
3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline
CID 23335968

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol?
The IUPAC name of [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol (CID 533681) is [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol.
What is the SMILES notation for [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol?
The canonical SMILES for [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol is CCC(CC)Nc1c([N+](=O)[O-])cc(CO)c(C)c1[N+](=O)[O-].
What is the InChIKey of [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol?
The InChIKey is JXPNNQHCFMKVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-4-10(5-2)14-12-11(15(18)19)6-9(7-17)8(3)13(12)16(20)21/h6,10,14,17H,4-5,7H2,1-3H3.
What are the key properties of [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol?
[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol has a molecular weight of 297.31 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol is sourced from PubChem (CID 533681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).