3-[(3-butoxyphenyl)methyl]-2H-pyridine-2,3-diamine

C16H23N3O — CID 69248536

IUPAC3-[(3-butoxyphenyl)methyl]-2H-pyridine-2,3-diamine
SMILESCCCCOc1cccc(CC2(N)C=CC=NC2N)c1
InChIInChI=1S/C16H23N3O/c1-2-3-10-20-14-7-4-6-13(11-14)12-16(18)8-5-9-19-15(16)17/h4-9,11,15H,2-3,10,12,17-18H2,1H3
InChIKeyUHFLSTXUNKLFQO-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.03
Rot. Bonds6

About 3-[(3-butoxyphenyl)methyl]-2H-pyridine-2,3-diamine

3-[(3-butoxyphenyl)methyl]-2H-pyridine-2,3-diamine (PubChem CID 69248536) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[(3-butoxyphenyl)methyl]-2H-pyridine-2,3-diamine.

Molecular Properties

Compound Name3-[(3-butoxyphenyl)methyl]-2H-pyridine-2,3-diamine
PubChem CID69248536
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name3-[(3-butoxyphenyl)methyl]-2H-pyridine-2,3-diamine
SMILESCCCCOc1cccc(CC2(N)C=CC=NC2N)c1
InChIInChI=1S/C16H23N3O/c1-2-3-10-20-14-7-4-6-13(11-14)12-16(18)8-5-9-19-15(16)17/h4-9,11,15H,2-3,10,12,17-18H2,1H3
InChIKeyUHFLSTXUNKLFQO-UHFFFAOYSA-N
XLogP2.03
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991
4-[[(3-butoxyphenyl)methylamino]methyl]cyclohexan-1-amine
CID 59230604
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 39369735
CID 68586538
CID 68586538
1-(3-butoxyphenyl)butan-2-one
CID 82161239
1-amino-N-[(3-butoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 83326258
[3-(2-butoxyethoxy)phenyl]methanol
CID 61483192
3-(3-butoxyphenoxy)-N,N-dimethylpropan-1-amine
CID 2993413
1,3-dihexadecoxybenzene
CID 12686834
[4-[3-(3-ethylphenoxy)propoxy]phenyl]methanamine
CID 43254285
1-butoxy-3-[2-(4-methylcyclohexyl)ethyl]benzene
CID 59545229

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butoxyphenyl)methyl]-2H-pyridine-2,3-diamine?
The IUPAC name of 3-[(3-butoxyphenyl)methyl]-2H-pyridine-2,3-diamine (CID 69248536) is 3-[(3-butoxyphenyl)methyl]-2H-pyridine-2,3-diamine.
What is the SMILES notation for 3-[(3-butoxyphenyl)methyl]-2H-pyridine-2,3-diamine?
The canonical SMILES for 3-[(3-butoxyphenyl)methyl]-2H-pyridine-2,3-diamine is CCCCOc1cccc(CC2(N)C=CC=NC2N)c1.
What is the InChIKey of 3-[(3-butoxyphenyl)methyl]-2H-pyridine-2,3-diamine?
The InChIKey is UHFLSTXUNKLFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-2-3-10-20-14-7-4-6-13(11-14)12-16(18)8-5-9-19-15(16)17/h4-9,11,15H,2-3,10,12,17-18H2,1H3.
What are the key properties of 3-[(3-butoxyphenyl)methyl]-2H-pyridine-2,3-diamine?
3-[(3-butoxyphenyl)methyl]-2H-pyridine-2,3-diamine has a molecular weight of 273.38 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butoxyphenyl)methyl]-2H-pyridine-2,3-diamine is sourced from PubChem (CID 69248536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).