3-ethoxy-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine

C14H17N3O — CID 164861660

IUPAC3-ethoxy-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
SMILESCCOc1cccc(N)c1NCc1ccncc1
InChIInChI=1S/C14H17N3O/c1-2-18-13-5-3-4-12(15)14(13)17-10-11-6-8-16-9-7-11/h3-9,17H,2,10,15H2,1H3
InChIKeyNJLAIXDSOREQMU-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.67
Rot. Bonds5

About 3-ethoxy-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine

3-ethoxy-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine (PubChem CID 164861660) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-ethoxy-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-ethoxy-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
PubChem CID164861660
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-ethoxy-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
SMILESCCOc1cccc(N)c1NCc1ccncc1
InChIInChI=1S/C14H17N3O/c1-2-18-13-5-3-4-12(15)14(13)17-10-11-6-8-16-9-7-11/h3-9,17H,2,10,15H2,1H3
InChIKeyNJLAIXDSOREQMU-UHFFFAOYSA-N
XLogP2.67
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.67
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

ethyl 3-amino-2-(pyridin-4-ylmethylamino)benzoate
CID 115934090
3-ethoxy-N-(pyridin-4-ylmethyl)aniline
CID 54864999
2-ethoxy-6-[(pyridin-4-ylmethylamino)methyl]phenol
CID 28669757
2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
CID 14125891
3-ethoxy-4-methoxy-N-(pyridin-4-ylmethyl)aniline
CID 43729883
3-ethoxy-2-N-(3-ethoxyphenyl)benzene-1,2-diamine
CID 140989971
1-[(2-ethoxyphenyl)methyl]-3-(pyridin-4-ylmethyl)urea
CID 60569628
1-N-(pyridin-4-ylmethyl)isoquinoline-1,8-diamine
CID 82569920
N-(2-ethoxyphenyl)-5-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 109191680
2-(pyridin-4-ylmethoxy)aniline
CID 16788077
3-ethoxy-2-propan-2-ylaniline
CID 154678316
N-[(3-ethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 2227150

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 3-ethoxy-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine (CID 164861660) is 3-ethoxy-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-ethoxy-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 3-ethoxy-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine is CCOc1cccc(N)c1NCc1ccncc1.
What is the InChIKey of 3-ethoxy-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine?
The InChIKey is NJLAIXDSOREQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-2-18-13-5-3-4-12(15)14(13)17-10-11-6-8-16-9-7-11/h3-9,17H,2,10,15H2,1H3.
What are the key properties of 3-ethoxy-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine?
3-ethoxy-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine has a molecular weight of 243.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 164861660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).