2-(2-methylpropoxy)-5-[3-(pyridin-4-ylmethylamino)propyl]aniline

C19H27N3O — CID 94759809

IUPAC2-(2-methylpropoxy)-5-[3-(pyridin-4-ylmethylamino)propyl]aniline
SMILESCC(C)COc1ccc(CCCNCc2ccncc2)cc1N
InChIInChI=1S/C19H27N3O/c1-15(2)14-23-19-6-5-16(12-18(19)20)4-3-9-22-13-17-7-10-21-11-8-17/h5-8,10-12,15,22H,3-4,9,13-14,20H2,1-2H3
InChIKeyUTKMMHKVGYTORT-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.42
Rot. Bonds9

About 2-(2-methylpropoxy)-5-[3-(pyridin-4-ylmethylamino)propyl]aniline

2-(2-methylpropoxy)-5-[3-(pyridin-4-ylmethylamino)propyl]aniline (PubChem CID 94759809) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-5-[3-(pyridin-4-ylmethylamino)propyl]aniline.

Molecular Properties

Compound Name2-(2-methylpropoxy)-5-[3-(pyridin-4-ylmethylamino)propyl]aniline
PubChem CID94759809
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name2-(2-methylpropoxy)-5-[3-(pyridin-4-ylmethylamino)propyl]aniline
SMILESCC(C)COc1ccc(CCCNCc2ccncc2)cc1N
InChIInChI=1S/C19H27N3O/c1-15(2)14-23-19-6-5-16(12-18(19)20)4-3-9-22-13-17-7-10-21-11-8-17/h5-8,10-12,15,22H,3-4,9,13-14,20H2,1-2H3
InChIKeyUTKMMHKVGYTORT-UHFFFAOYSA-N
XLogP3.42
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-yloxy-5-[3-(pyridin-4-ylmethylamino)propyl]aniline
CID 82153253
5-[3-(benzylamino)propyl]-2-propan-2-yloxyaniline
CID 82153245
N-[3-[3-amino-4-(2-methylpropoxy)phenyl]propyl]cycloheptanamine
CID 94759806
5-[3-(2-methylpropylamino)propyl]-2-phenylmethoxyaniline
CID 94759766
5-[3-(2-methylpropylamino)propyl]-2-propan-2-yloxyaniline
CID 82153239
5-[3-(3-propan-2-yloxypropylamino)propyl]-2-propoxyaniline
CID 94759793
2-[3-(3-amino-4-ethoxyphenyl)propylamino]ethanol
CID 82153190
3-(6-methoxy-3-pyridinyl)-N-(pyridin-4-ylmethyl)propan-1-amine
CID 146273628
3-[3-amino-4-(2-methylpropoxy)phenyl]-N-propan-2-ylpropanamide
CID 82152722
5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline
CID 82153211
3-[3-(3-amino-4-propan-2-yloxyphenyl)propylamino]propan-1-ol
CID 82153236
3-[4-methoxy-3-(2-methylpropoxy)phenyl]propan-1-amine
CID 82161145

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-5-[3-(pyridin-4-ylmethylamino)propyl]aniline?
The IUPAC name of 2-(2-methylpropoxy)-5-[3-(pyridin-4-ylmethylamino)propyl]aniline (CID 94759809) is 2-(2-methylpropoxy)-5-[3-(pyridin-4-ylmethylamino)propyl]aniline.
What is the SMILES notation for 2-(2-methylpropoxy)-5-[3-(pyridin-4-ylmethylamino)propyl]aniline?
The canonical SMILES for 2-(2-methylpropoxy)-5-[3-(pyridin-4-ylmethylamino)propyl]aniline is CC(C)COc1ccc(CCCNCc2ccncc2)cc1N.
What is the InChIKey of 2-(2-methylpropoxy)-5-[3-(pyridin-4-ylmethylamino)propyl]aniline?
The InChIKey is UTKMMHKVGYTORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-15(2)14-23-19-6-5-16(12-18(19)20)4-3-9-22-13-17-7-10-21-11-8-17/h5-8,10-12,15,22H,3-4,9,13-14,20H2,1-2H3.
What are the key properties of 2-(2-methylpropoxy)-5-[3-(pyridin-4-ylmethylamino)propyl]aniline?
2-(2-methylpropoxy)-5-[3-(pyridin-4-ylmethylamino)propyl]aniline has a molecular weight of 313.44 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)-5-[3-(pyridin-4-ylmethylamino)propyl]aniline is sourced from PubChem (CID 94759809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).