3-N-[(4-methoxyphenyl)methyl]-5-propan-2-yloxybenzene-1,3-diamine

C17H22N2O2 — CID 80726923

IUPAC3-N-[(4-methoxyphenyl)methyl]-5-propan-2-yloxybenzene-1,3-diamine
SMILESCOc1ccc(CNc2cc(N)cc(OC(C)C)c2)cc1
InChIInChI=1S/C17H22N2O2/c1-12(2)21-17-9-14(18)8-15(10-17)19-11-13-4-6-16(20-3)7-5-13/h4-10,12,19H,11,18H2,1-3H3
InChIKeyFUJKJLRRSDOMSE-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.68
Rot. Bonds6

About 3-N-[(4-methoxyphenyl)methyl]-5-propan-2-yloxybenzene-1,3-diamine

3-N-[(4-methoxyphenyl)methyl]-5-propan-2-yloxybenzene-1,3-diamine (PubChem CID 80726923) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-N-[(4-methoxyphenyl)methyl]-5-propan-2-yloxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(4-methoxyphenyl)methyl]-5-propan-2-yloxybenzene-1,3-diamine
PubChem CID80726923
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-N-[(4-methoxyphenyl)methyl]-5-propan-2-yloxybenzene-1,3-diamine
SMILESCOc1ccc(CNc2cc(N)cc(OC(C)C)c2)cc1
InChIInChI=1S/C17H22N2O2/c1-12(2)21-17-9-14(18)8-15(10-17)19-11-13-4-6-16(20-3)7-5-13/h4-10,12,19H,11,18H2,1-3H3
InChIKeyFUJKJLRRSDOMSE-UHFFFAOYSA-N
XLogP3.68
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-diamine
CID 80723073
3-N-(cyclopropylmethyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80726467
3-N-(2-butoxyethyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80739389
3,5-dichloro-N-[(4-methoxyphenyl)methyl]aniline
CID 23994439
4-methoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 34884368
1-[4-[(4-aminoanilino)methyl]phenoxy]ethanol
CID 23437244
3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 107572877
4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 107621263
4-N-[(4-methoxyphenyl)methyl]-6-(trifluoromethyl)pyridine-2,4-diamine
CID 177043715
3,4,5-trifluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 62809233
3-N-(4-methoxyphenyl)-3-N-methyl-5-propan-2-yloxybenzene-1,3-diamine
CID 80739510
N-benzyl-4-propan-2-yloxyaniline
CID 28969524

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-methoxyphenyl)methyl]-5-propan-2-yloxybenzene-1,3-diamine?
The IUPAC name of 3-N-[(4-methoxyphenyl)methyl]-5-propan-2-yloxybenzene-1,3-diamine (CID 80726923) is 3-N-[(4-methoxyphenyl)methyl]-5-propan-2-yloxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(4-methoxyphenyl)methyl]-5-propan-2-yloxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[(4-methoxyphenyl)methyl]-5-propan-2-yloxybenzene-1,3-diamine is COc1ccc(CNc2cc(N)cc(OC(C)C)c2)cc1.
What is the InChIKey of 3-N-[(4-methoxyphenyl)methyl]-5-propan-2-yloxybenzene-1,3-diamine?
The InChIKey is FUJKJLRRSDOMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12(2)21-17-9-14(18)8-15(10-17)19-11-13-4-6-16(20-3)7-5-13/h4-10,12,19H,11,18H2,1-3H3.
What are the key properties of 3-N-[(4-methoxyphenyl)methyl]-5-propan-2-yloxybenzene-1,3-diamine?
3-N-[(4-methoxyphenyl)methyl]-5-propan-2-yloxybenzene-1,3-diamine has a molecular weight of 286.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-methoxyphenyl)methyl]-5-propan-2-yloxybenzene-1,3-diamine is sourced from PubChem (CID 80726923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).