5-propan-2-yloxy-3-N-(1-pyridin-3-ylethyl)benzene-1,3-diamine

C16H21N3O — CID 80723403

IUPAC5-propan-2-yloxy-3-N-(1-pyridin-3-ylethyl)benzene-1,3-diamine
SMILESCC(C)Oc1cc(N)cc(NC(C)c2cccnc2)c1
InChIInChI=1S/C16H21N3O/c1-11(2)20-16-8-14(17)7-15(9-16)19-12(3)13-5-4-6-18-10-13/h4-12,19H,17H2,1-3H3
InChIKeyMXXXJIGHMSGFSN-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.62
Rot. Bonds5

About 5-propan-2-yloxy-3-N-(1-pyridin-3-ylethyl)benzene-1,3-diamine

5-propan-2-yloxy-3-N-(1-pyridin-3-ylethyl)benzene-1,3-diamine (PubChem CID 80723403) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 5-propan-2-yloxy-3-N-(1-pyridin-3-ylethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-propan-2-yloxy-3-N-(1-pyridin-3-ylethyl)benzene-1,3-diamine
PubChem CID80723403
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name5-propan-2-yloxy-3-N-(1-pyridin-3-ylethyl)benzene-1,3-diamine
SMILESCC(C)Oc1cc(N)cc(NC(C)c2cccnc2)c1
InChIInChI=1S/C16H21N3O/c1-11(2)20-16-8-14(17)7-15(9-16)19-12(3)13-5-4-6-18-10-13/h4-12,19H,17H2,1-3H3
InChIKeyMXXXJIGHMSGFSN-UHFFFAOYSA-N
XLogP3.62
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-propan-2-yloxy-3-N-(1-pyridin-3-ylethyl)benzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-propan-2-yloxyphenyl)ethyl]pyridin-3-amine
CID 43190598
5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine
CID 80723413
3,4,5-trifluoro-N-(1-pyridin-3-ylethyl)aniline
CID 62810175
2-N-(1-pyridin-3-ylethyl)pyrimidine-2,5-diamine
CID 61146602
3-(1-pyridin-3-ylethoxy)aniline
CID 82036967
3-(1-pyridin-3-ylethylamino)benzamide
CID 43202862
3-N-(2-methyl-1-thiophen-2-ylpropyl)-5-propan-2-yloxybenzene-1,3-diamine
CID 80739717
4-propan-2-yloxy-N-(1-pyridin-3-ylethyl)pyrimidin-2-amine
CID 112636707
2-propan-2-yl-4-N-(1-pyridin-3-ylethyl)pyrimidine-4,6-diamine
CID 80968080
3-fluoro-4-methoxy-N-(1-pyridin-3-ylethyl)aniline
CID 43380580
3-(1-pyridin-3-ylethylamino)benzenesulfonamide
CID 43193566
2-amino-N-methyl-4-(1-pyridin-3-ylethylamino)benzenesulfonamide
CID 80641118

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yloxy-3-N-(1-pyridin-3-ylethyl)benzene-1,3-diamine?
The IUPAC name of 5-propan-2-yloxy-3-N-(1-pyridin-3-ylethyl)benzene-1,3-diamine (CID 80723403) is 5-propan-2-yloxy-3-N-(1-pyridin-3-ylethyl)benzene-1,3-diamine.
What is the SMILES notation for 5-propan-2-yloxy-3-N-(1-pyridin-3-ylethyl)benzene-1,3-diamine?
The canonical SMILES for 5-propan-2-yloxy-3-N-(1-pyridin-3-ylethyl)benzene-1,3-diamine is CC(C)Oc1cc(N)cc(NC(C)c2cccnc2)c1.
What is the InChIKey of 5-propan-2-yloxy-3-N-(1-pyridin-3-ylethyl)benzene-1,3-diamine?
The InChIKey is MXXXJIGHMSGFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11(2)20-16-8-14(17)7-15(9-16)19-12(3)13-5-4-6-18-10-13/h4-12,19H,17H2,1-3H3.
What are the key properties of 5-propan-2-yloxy-3-N-(1-pyridin-3-ylethyl)benzene-1,3-diamine?
5-propan-2-yloxy-3-N-(1-pyridin-3-ylethyl)benzene-1,3-diamine has a molecular weight of 271.36 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yloxy-3-N-(1-pyridin-3-ylethyl)benzene-1,3-diamine is sourced from PubChem (CID 80723403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).