3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline

C16H21N3 — CID 43460245

IUPAC3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline
SMILESCC(C)N(Cc1cccc(N)c1)Cc1ccccn1
InChIInChI=1S/C16H21N3/c1-13(2)19(12-16-8-3-4-9-18-16)11-14-6-5-7-15(17)10-14/h3-10,13H,11-12,17H2,1-2H3
InChIKeyVKYUOEKQRYCQTP-UHFFFAOYSA-N
MW255.37 g/mol
LogP3.07
Rot. Bonds5

About 3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline

3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline (PubChem CID 43460245) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline.

Molecular Properties

Compound Name3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline
PubChem CID43460245
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline
SMILESCC(C)N(Cc1cccc(N)c1)Cc1ccccn1
InChIInChI=1S/C16H21N3/c1-13(2)19(12-16-8-3-4-9-18-16)11-14-6-5-7-15(17)10-14/h3-10,13H,11-12,17H2,1-2H3
InChIKeyVKYUOEKQRYCQTP-UHFFFAOYSA-N
XLogP3.07
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3-methyl-2-pyridinyl)methyl-propan-2-ylamino]methyl]aniline
CID 115982039
3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460270
N-[(2-methylquinolin-6-yl)methyl]-N-(pyridin-2-ylmethyl)propan-2-amine
CID 166231097
3-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 43384051
3-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline
CID 102881505
2-[(3-aminophenyl)methyl-(pyridin-2-ylmethyl)amino]acetamide
CID 43461218
N'-[(3-aminophenyl)methyl]-N,N-dimethyl-N'-propan-2-ylethane-1,2-diamine
CID 43460249
3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460263
[3-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methanamine
CID 43248751
2-[[benzyl(propan-2-yl)amino]methyl]pyridin-3-amine
CID 104739694
3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline
CID 81105778
3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 65317778

Frequently Asked Questions

What is the IUPAC name of 3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline?
The IUPAC name of 3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline (CID 43460245) is 3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline.
What is the SMILES notation for 3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline?
The canonical SMILES for 3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline is CC(C)N(Cc1cccc(N)c1)Cc1ccccn1.
What is the InChIKey of 3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline?
The InChIKey is VKYUOEKQRYCQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-13(2)19(12-16-8-3-4-9-18-16)11-14-6-5-7-15(17)10-14/h3-10,13H,11-12,17H2,1-2H3.
What are the key properties of 3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline?
3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline has a molecular weight of 255.37 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline is sourced from PubChem (CID 43460245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).