3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine

C17H22N2O — CID 80730750

IUPAC3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NCc2ccccc2C)c1
InChIInChI=1S/C17H22N2O/c1-3-8-20-17-10-15(18)9-16(11-17)19-12-14-7-5-4-6-13(14)2/h4-7,9-11,19H,3,8,12,18H2,1-2H3
InChIKeyFPEKNNFUNGYJOL-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.98
Rot. Bonds6

About 3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine

3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine (PubChem CID 80730750) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine
PubChem CID80730750
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine
SMILESCCCOc1cc(N)cc(NCc2ccccc2C)c1
InChIInChI=1S/C17H22N2O/c1-3-8-20-17-10-15(18)9-16(11-17)19-12-14-7-5-4-6-13(14)2/h4-7,9-11,19H,3,8,12,18H2,1-2H3
InChIKeyFPEKNNFUNGYJOL-UHFFFAOYSA-N
XLogP3.98
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.98
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-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine
CID 80738657
4-[(3-amino-5-propoxyanilino)methyl]benzonitrile
CID 80739311
5-ethoxy-3-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,3-diamine
CID 114698467
3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine
CID 80735575
3-[(3-amino-5-propoxyanilino)methyl]benzonitrile
CID 80739121
4-hexoxy-N-[(2-methylphenyl)methyl]aniline
CID 54798876
3-N-(2-propan-2-yloxyethyl)-5-propoxybenzene-1,3-diamine
CID 104758765
3-N-(3,5-dimethylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722258
1-(3-amino-5-propoxyanilino)-2-methylpropan-2-ol
CID 80735376
3-N-(3-methylphenyl)-5-propoxybenzene-1,3-diamine
CID 80722261
N-[(2-ethoxyphenyl)methyl]-3-propoxyaniline
CID 43693650
1-(3-amino-5-propoxyanilino)propan-2-ol
CID 80721564

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine?
The IUPAC name of 3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine (CID 80730750) is 3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine is CCCOc1cc(N)cc(NCc2ccccc2C)c1.
What is the InChIKey of 3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine?
The InChIKey is FPEKNNFUNGYJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-3-8-20-17-10-15(18)9-16(11-17)19-12-14-7-5-4-6-13(14)2/h4-7,9-11,19H,3,8,12,18H2,1-2H3.
What are the key properties of 3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine?
3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine has a molecular weight of 270.38 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine is sourced from PubChem (CID 80730750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).