2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine

C13H20N2O2 — CID 83001680

IUPAC2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine
SMILESCOc1cc(N)c(NCC2CCC2)cc1OC
InChIInChI=1S/C13H20N2O2/c1-16-12-6-10(14)11(7-13(12)17-2)15-8-9-4-3-5-9/h6-7,9,15H,3-5,8,14H2,1-2H3
InChIKeyNFHWREYFIGUVGA-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.50
Rot. Bonds5

About 2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine

2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine (PubChem CID 83001680) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine
PubChem CID83001680
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine
SMILESCOc1cc(N)c(NCC2CCC2)cc1OC
InChIInChI=1S/C13H20N2O2/c1-16-12-6-10(14)11(7-13(12)17-2)15-8-9-4-3-5-9/h6-7,9,15H,3-5,8,14H2,1-2H3
InChIKeyNFHWREYFIGUVGA-UHFFFAOYSA-N
XLogP2.50
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(2-amino-4,5-dimethoxyanilino)methyl]cyclohexan-1-ol
CID 106120053
2-N-(3-cyclopentylpropyl)-4,5-dimethoxybenzene-1,2-diamine
CID 106007224
4-[(2-amino-4-fluoro-5-methoxyanilino)methyl]cyclohexan-1-ol
CID 106120140
2-N-(cyclopentylmethyl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 55215889
2,4-dibromo-N-(cyclopentylmethyl)-5-methoxyaniline
CID 103412121
1-N-(cyclopentylmethyl)-4-methylbenzene-1,2-diamine
CID 43370979
methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905
2-N-(cyclopentylmethyl)-4-(difluoromethoxy)-5-fluorobenzene-1,2-diamine
CID 63592047
4-[(4-amino-2-fluoro-5-methoxyanilino)methyl]cyclohexan-1-ol
CID 106120262
N-(cyclopentylmethyl)-2-methoxy-5-methylaniline
CID 61344463
4,5-dimethoxy-2-N-(2-pyrrolidin-1-ylpropyl)benzene-1,2-diamine
CID 83007891
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580

Frequently Asked Questions

What is the IUPAC name of 2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine?
The IUPAC name of 2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine (CID 83001680) is 2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine.
What is the SMILES notation for 2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine?
The canonical SMILES for 2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine is COc1cc(N)c(NCC2CCC2)cc1OC.
What is the InChIKey of 2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine?
The InChIKey is NFHWREYFIGUVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-16-12-6-10(14)11(7-13(12)17-2)15-8-9-4-3-5-9/h6-7,9,15H,3-5,8,14H2,1-2H3.
What are the key properties of 2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine?
2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine has a molecular weight of 236.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(cyclobutylmethyl)-4,5-dimethoxybenzene-1,2-diamine is sourced from PubChem (CID 83001680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).