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

C13H21FN2 — CID 81105778

IUPAC3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline
SMILESCC(C)N(CCCF)Cc1cccc(N)c1
InChIInChI=1S/C13H21FN2/c1-11(2)16(8-4-7-14)10-12-5-3-6-13(15)9-12/h3,5-6,9,11H,4,7-8,10,15H2,1-2H3
InChIKeyJRBRRPHPHVQJDP-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.84
Rot. Bonds6

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

3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline (PubChem CID 81105778) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is 3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline.

Molecular Properties

Compound Name3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline
PubChem CID81105778
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC Name3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline
SMILESCC(C)N(CCCF)Cc1cccc(N)c1
InChIInChI=1S/C13H21FN2/c1-11(2)16(8-4-7-14)10-12-5-3-6-13(15)9-12/h3,5-6,9,11H,4,7-8,10,15H2,1-2H3
InChIKeyJRBRRPHPHVQJDP-UHFFFAOYSA-N
XLogP2.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-aminophenyl)methyl]-N,N-dimethyl-N'-propan-2-ylethane-1,2-diamine
CID 43460249
5-[(3-aminophenyl)methyl-propan-2-ylamino]-2,2-dimethylpentanenitrile
CID 65255927
3-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725918
3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460270
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
3-[[(3-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460263
3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 65317778
3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]aniline
CID 43460245
3-(3-fluoropropyl)aniline
CID 83855660
1-[2-[(3-aminophenyl)methyl-propan-2-ylamino]ethyl]imidazolidin-2-one
CID 43460290
N'-benzyl-N'-propan-2-ylheptane-1,7-diamine
CID 28597865

Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline?
The IUPAC name of 3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline (CID 81105778) is 3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline.
What is the SMILES notation for 3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline?
The canonical SMILES for 3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline is CC(C)N(CCCF)Cc1cccc(N)c1.
What is the InChIKey of 3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline?
The InChIKey is JRBRRPHPHVQJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-11(2)16(8-4-7-14)10-12-5-3-6-13(15)9-12/h3,5-6,9,11H,4,7-8,10,15H2,1-2H3.
What are the key properties of 3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline?
3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline has a molecular weight of 224.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoropropyl(propan-2-yl)amino]methyl]aniline is sourced from PubChem (CID 81105778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).