4-N-(4-phenylmethoxybutan-2-yl)pyridine-3,4-diamine

C16H21N3O — CID 166432739

IUPAC4-N-(4-phenylmethoxybutan-2-yl)pyridine-3,4-diamine
SMILESCC(CCOCc1ccccc1)Nc1ccncc1N
InChIInChI=1S/C16H21N3O/c1-13(19-16-7-9-18-11-15(16)17)8-10-20-12-14-5-3-2-4-6-14/h2-7,9,11,13H,8,10,12,17H2,1H3,(H,18,19)
InChIKeyGSURALULERKUIM-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.07
Rot. Bonds7

About 4-N-(4-phenylmethoxybutan-2-yl)pyridine-3,4-diamine

4-N-(4-phenylmethoxybutan-2-yl)pyridine-3,4-diamine (PubChem CID 166432739) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-N-(4-phenylmethoxybutan-2-yl)pyridine-3,4-diamine.

Molecular Properties

Compound Name4-N-(4-phenylmethoxybutan-2-yl)pyridine-3,4-diamine
PubChem CID166432739
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name4-N-(4-phenylmethoxybutan-2-yl)pyridine-3,4-diamine
SMILESCC(CCOCc1ccccc1)Nc1ccncc1N
InChIInChI=1S/C16H21N3O/c1-13(19-16-7-9-18-11-15(16)17)8-10-20-12-14-5-3-2-4-6-14/h2-7,9,11,13H,8,10,12,17H2,1H3,(H,18,19)
InChIKeyGSURALULERKUIM-UHFFFAOYSA-N
XLogP3.07
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.07
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

4-N-(2-phenylmethoxyethyl)pyridine-3,4-diamine
CID 70319310
4-N-(5-methylhexan-2-yl)pyridine-3,4-diamine
CID 63926910
4-N-(1-methylsulfonylpropan-2-yl)pyridine-3,4-diamine
CID 64630420
4-N-[1-(furan-2-yl)propan-2-yl]pyridine-3,4-diamine
CID 61469609
4-phenylmethoxy-N-prop-2-enylbutan-2-amine
CID 130948211
4-N,4-N-dimethyl-3-N-(4-phenylbutan-2-yl)pyridine-3,4-diamine
CID 43678643
4-N-(3,3-dimethylbutan-2-yl)pyridine-3,4-diamine
CID 104827419
(3-methyl-4-phenylbutoxy)methylbenzene
CID 86049172
N-(4-phenylmethoxybutan-2-yl)azetidin-3-amine
CID 131045396
N,N-dimethyl-4-phenylmethoxybutan-2-amine
CID 142063705
4-N-[1-(1H-indol-3-yl)ethyl]pyridine-3,4-diamine
CID 23619530
(2-methyl-4-phenylmethoxybutyl)-tri(propan-2-yl)silane
CID 175085284

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-phenylmethoxybutan-2-yl)pyridine-3,4-diamine?
The IUPAC name of 4-N-(4-phenylmethoxybutan-2-yl)pyridine-3,4-diamine (CID 166432739) is 4-N-(4-phenylmethoxybutan-2-yl)pyridine-3,4-diamine.
What is the SMILES notation for 4-N-(4-phenylmethoxybutan-2-yl)pyridine-3,4-diamine?
The canonical SMILES for 4-N-(4-phenylmethoxybutan-2-yl)pyridine-3,4-diamine is CC(CCOCc1ccccc1)Nc1ccncc1N.
What is the InChIKey of 4-N-(4-phenylmethoxybutan-2-yl)pyridine-3,4-diamine?
The InChIKey is GSURALULERKUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-13(19-16-7-9-18-11-15(16)17)8-10-20-12-14-5-3-2-4-6-14/h2-7,9,11,13H,8,10,12,17H2,1H3,(H,18,19).
What are the key properties of 4-N-(4-phenylmethoxybutan-2-yl)pyridine-3,4-diamine?
4-N-(4-phenylmethoxybutan-2-yl)pyridine-3,4-diamine has a molecular weight of 271.36 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-phenylmethoxybutan-2-yl)pyridine-3,4-diamine is sourced from PubChem (CID 166432739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).