3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine

C15H22N2O — CID 80736084

IUPAC3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(NCC2CC3CCC2C3)c1
InChIInChI=1S/C15H22N2O/c1-18-15-7-13(16)6-14(8-15)17-9-12-5-10-2-3-11(12)4-10/h6-8,10-12,17H,2-5,9,16H2,1H3
InChIKeyGSIGDTMHDFFVJV-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.13
Rot. Bonds4

About 3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine

3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine (PubChem CID 80736084) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine
PubChem CID80736084
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine
SMILESCOc1cc(N)cc(NCC2CC3CCC2C3)c1
InChIInChI=1S/C15H22N2O/c1-18-15-7-13(16)6-14(8-15)17-9-12-5-10-2-3-11(12)4-10/h6-8,10-12,17H,2-5,9,16H2,1H3
InChIKeyGSIGDTMHDFFVJV-UHFFFAOYSA-N
XLogP3.13
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-N-(cyclopropylmethyl)-5-methoxybenzene-1,3-diamine
CID 80726384
3-N-(cyclopentylmethyl)-5-methoxybenzene-1,3-diamine
CID 80722168
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline
CID 79555117
5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine
CID 80739096
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 7772878
3-N-(1,4-dioxan-2-ylmethyl)-5-methoxybenzene-1,3-diamine
CID 80730753
1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259258
5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine
CID 80739281
2-N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylpyridine-2,5-diamine
CID 63689946
[2-(2-bicyclo[2.2.1]heptanyl)-1-(3,5-dimethoxyphenyl)ethyl]hydrazine
CID 105323624
N-(2-bicyclo[2.2.1]heptanylmethyl)-6-chloropyridazin-4-amine
CID 114478130
1-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methylbenzene-1,2-diamine
CID 63689970

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine?
The IUPAC name of 3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine (CID 80736084) is 3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine is COc1cc(N)cc(NCC2CC3CCC2C3)c1.
What is the InChIKey of 3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine?
The InChIKey is GSIGDTMHDFFVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-18-15-7-13(16)6-14(8-15)17-9-12-5-10-2-3-11(12)4-10/h6-8,10-12,17H,2-5,9,16H2,1H3.
What are the key properties of 3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine?
3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine has a molecular weight of 246.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-methoxybenzene-1,3-diamine is sourced from PubChem (CID 80736084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).