3-N-(5-chloro-2-methoxyphenyl)-5-propan-2-yloxybenzene-1,3-diamine

C16H19ClN2O2 — CID 80727041

IUPAC3-N-(5-chloro-2-methoxyphenyl)-5-propan-2-yloxybenzene-1,3-diamine
SMILESCOc1ccc(Cl)cc1Nc1cc(N)cc(OC(C)C)c1
InChIInChI=1S/C16H19ClN2O2/c1-10(2)21-14-8-12(18)7-13(9-14)19-15-6-11(17)4-5-16(15)20-3/h4-10,19H,18H2,1-3H3
InChIKeyXTWZCJPHMREUBI-UHFFFAOYSA-N
MW306.79 g/mol
LogP4.46
Rot. Bonds5

About 3-N-(5-chloro-2-methoxyphenyl)-5-propan-2-yloxybenzene-1,3-diamine

3-N-(5-chloro-2-methoxyphenyl)-5-propan-2-yloxybenzene-1,3-diamine (PubChem CID 80727041) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 3-N-(5-chloro-2-methoxyphenyl)-5-propan-2-yloxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(5-chloro-2-methoxyphenyl)-5-propan-2-yloxybenzene-1,3-diamine
PubChem CID80727041
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name3-N-(5-chloro-2-methoxyphenyl)-5-propan-2-yloxybenzene-1,3-diamine
SMILESCOc1ccc(Cl)cc1Nc1cc(N)cc(OC(C)C)c1
InChIInChI=1S/C16H19ClN2O2/c1-10(2)21-14-8-12(18)7-13(9-14)19-15-6-11(17)4-5-16(15)20-3/h4-10,19H,18H2,1-3H3
InChIKeyXTWZCJPHMREUBI-UHFFFAOYSA-N
XLogP4.46
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 54.46
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

3-N-(5-chloro-2-methoxyphenyl)-5-propoxybenzene-1,3-diamine
CID 80725424
3-N-(3,5-dichlorophenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80723309
3-N-(2-chloro-4-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721519
3-N-(3,4-difluorophenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80723054
3-N-(2-bromophenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80723056
3-N-(2-fluoro-4-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721679
5-methoxy-3-N-(4-propan-2-yloxyphenyl)benzene-1,3-diamine
CID 80723073
5-methoxy-3-N-(2-methoxyphenyl)benzene-1,3-diamine
CID 80722898
3-N-(3,5-dimethylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80721970
5-chloro-N-(3-chlorophenyl)-2-methoxyaniline
CID 82536935
1-N-(5-chloro-2-methoxyphenyl)-2-(difluoromethyl)benzene-1,4-diamine
CID 63750079
3-N-(2-bromo-5-methylphenyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 82761389

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-chloro-2-methoxyphenyl)-5-propan-2-yloxybenzene-1,3-diamine?
The IUPAC name of 3-N-(5-chloro-2-methoxyphenyl)-5-propan-2-yloxybenzene-1,3-diamine (CID 80727041) is 3-N-(5-chloro-2-methoxyphenyl)-5-propan-2-yloxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-(5-chloro-2-methoxyphenyl)-5-propan-2-yloxybenzene-1,3-diamine?
The canonical SMILES for 3-N-(5-chloro-2-methoxyphenyl)-5-propan-2-yloxybenzene-1,3-diamine is COc1ccc(Cl)cc1Nc1cc(N)cc(OC(C)C)c1.
What is the InChIKey of 3-N-(5-chloro-2-methoxyphenyl)-5-propan-2-yloxybenzene-1,3-diamine?
The InChIKey is XTWZCJPHMREUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-10(2)21-14-8-12(18)7-13(9-14)19-15-6-11(17)4-5-16(15)20-3/h4-10,19H,18H2,1-3H3.
What are the key properties of 3-N-(5-chloro-2-methoxyphenyl)-5-propan-2-yloxybenzene-1,3-diamine?
3-N-(5-chloro-2-methoxyphenyl)-5-propan-2-yloxybenzene-1,3-diamine has a molecular weight of 306.79 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(5-chloro-2-methoxyphenyl)-5-propan-2-yloxybenzene-1,3-diamine is sourced from PubChem (CID 80727041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).