[3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol

C13H18N2O3 — CID 133438235

IUPAC[3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol
SMILESCC1(CNc2cc(CO)ccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H18N2O3/c1-13(5-2-6-13)9-14-11-7-10(8-16)3-4-12(11)15(17)18/h3-4,7,14,16H,2,5-6,8-9H2,1H3
InChIKeyMJYPJJZAVMOHQA-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.69
Rot. Bonds5

About [3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol

[3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol (PubChem CID 133438235) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol
PubChem CID133438235
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol
SMILESCC1(CNc2cc(CO)ccc2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H18N2O3/c1-13(5-2-6-13)9-14-11-7-10(8-16)3-4-12(11)15(17)18/h3-4,7,14,16H,2,5-6,8-9H2,1H3
InChIKeyMJYPJJZAVMOHQA-UHFFFAOYSA-N
XLogP2.69
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
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-[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]-4-nitrophenyl]methanol
CID 133491614
1-[5-(hydroxymethyl)-2-nitroanilino]-3,3-dimethylbutan-2-ol
CID 133437767
1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115689232
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
CID 55261407
N-[(1-methylcyclobutyl)methyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 103736962
3-[5-(hydroxymethyl)-2-nitroanilino]-N,2,2-trimethylpropanamide
CID 133438503
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749309
1-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281
3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
CID 133437965

Frequently Asked Questions

What is the IUPAC name of [3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol?
The IUPAC name of [3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol (CID 133438235) is [3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol.
What is the SMILES notation for [3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol?
The canonical SMILES for [3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol is CC1(CNc2cc(CO)ccc2[N+](=O)[O-])CCC1.
What is the InChIKey of [3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol?
The InChIKey is MJYPJJZAVMOHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(5-2-6-13)9-14-11-7-10(8-16)3-4-12(11)15(17)18/h3-4,7,14,16H,2,5-6,8-9H2,1H3.
What are the key properties of [3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol?
[3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol has a molecular weight of 250.30 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-methylcyclobutyl)methylamino]-4-nitrophenyl]methanol is sourced from PubChem (CID 133438235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).