4-chloro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzene-1,2-diamine

C15H18ClN3O — CID 115468707

IUPAC4-chloro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzene-1,2-diamine
SMILESCC(C)Oc1ncccc1CNc1cc(Cl)ccc1N
InChIInChI=1S/C15H18ClN3O/c1-10(2)20-15-11(4-3-7-18-15)9-19-14-8-12(16)5-6-13(14)17/h3-8,10,19H,9,17H2,1-2H3
InChIKeyFGDVUQCIJISQRW-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.72
Rot. Bonds5

About 4-chloro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzene-1,2-diamine

4-chloro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzene-1,2-diamine (PubChem CID 115468707) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 4-chloro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzene-1,2-diamine
PubChem CID115468707
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name4-chloro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzene-1,2-diamine
SMILESCC(C)Oc1ncccc1CNc1cc(Cl)ccc1N
InChIInChI=1S/C15H18ClN3O/c1-10(2)20-15-11(4-3-7-18-15)9-19-14-8-12(16)5-6-13(14)17/h3-8,10,19H,9,17H2,1-2H3
InChIKeyFGDVUQCIJISQRW-UHFFFAOYSA-N
XLogP3.72
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.72
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

4-fluoro-5-iodo-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzene-1,2-diamine
CID 66101267
4-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyridine-3,4-diamine
CID 61373121
1-(4-chlorophenyl)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]ethanamine
CID 61372938
5-chloro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidin-4-amine
CID 105369277
5-methyl-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidin-2-amine
CID 63208632
N-[(2-chloro-4-methylphenyl)methyl]-2-propan-2-yloxypyridin-3-amine
CID 106862466
5-amino-4-[(2-propan-2-yloxy-3-pyridinyl)methylamino]-1H-pyrimidin-6-one
CID 136974722
N-[(2-propan-2-yloxy-3-pyridinyl)methyl]ethanamine
CID 61373670
N-[(2-chloro-5-fluorophenyl)methyl]-2-propan-2-yloxypyridin-3-amine
CID 102615560
N-[(2-propan-2-yloxy-3-pyridinyl)methyl]cyclopropanamine
CID 62290526
4-methoxy-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidin-2-amine
CID 115586120
5-iodo-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidin-4-amine
CID 66342116

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzene-1,2-diamine (CID 115468707) is 4-chloro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzene-1,2-diamine is CC(C)Oc1ncccc1CNc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzene-1,2-diamine?
The InChIKey is FGDVUQCIJISQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-10(2)20-15-11(4-3-7-18-15)9-19-14-8-12(16)5-6-13(14)17/h3-8,10,19H,9,17H2,1-2H3.
What are the key properties of 4-chloro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzene-1,2-diamine?
4-chloro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzene-1,2-diamine has a molecular weight of 291.78 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 115468707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).