3-[4-[(benzylamino)methyl]-3-fluorophenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine

C22H25FN2OS — CID 138560167

IUPAC3-[4-[(benzylamino)methyl]-3-fluorophenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1ccc(CNCc2ccccc2)c(F)c1)c1cccs1
InChIInChI=1S/C22H25FN2OS/c1-24-12-11-21(22-8-5-13-27-22)26-19-10-9-18(20(23)14-19)16-25-15-17-6-3-2-4-7-17/h2-10,13-14,21,24-25H,11-12,15-16H2,1H3
InChIKeyYVVIDWCRFRITCC-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.91
Rot. Bonds10

About 3-[4-[(benzylamino)methyl]-3-fluorophenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine

3-[4-[(benzylamino)methyl]-3-fluorophenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine (PubChem CID 138560167) has the molecular formula C22H25FN2OS and a molecular weight of 384.52 g/mol. Its IUPAC name is 3-[4-[(benzylamino)methyl]-3-fluorophenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[(benzylamino)methyl]-3-fluorophenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
PubChem CID138560167
Molecular FormulaC22H25FN2OS
Molecular Weight384.52 g/mol
Exact Mass384.17
IUPAC Name3-[4-[(benzylamino)methyl]-3-fluorophenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1ccc(CNCc2ccccc2)c(F)c1)c1cccs1
InChIInChI=1S/C22H25FN2OS/c1-24-12-11-21(22-8-5-13-27-22)26-19-10-9-18(20(23)14-19)16-25-15-17-6-3-2-4-7-17/h2-10,13-14,21,24-25H,11-12,15-16H2,1H3
InChIKeyYVVIDWCRFRITCC-UHFFFAOYSA-N
XLogP4.91
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(1-benzothiophen-6-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 10268559
2-(2-propan-2-yloxyphenoxy)-N-[(3-thiophen-2-ylphenyl)methyl]ethanamine
CID 16109492
[(4-Methoxyphenyl)methyl][1-(thiophen-2-yl)propan-2-yl]amine
CID 4868415
2-methyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine;hydrochloride
CID 6460614
(3R)-3-(1-benzothiophen-6-yloxy)-N-methyl-3-phenylpropan-1-amine
CID 44395105
N-[2-(2-thienylmethoxy)benzyl]cyclohexanamine hydrochloride
CID 2942144
[3-(Benzyloxy)benzyl](2-thienylmethyl)amine hydrochloride
CID 2959648
[4-(Benzyloxy)benzyl](2-thienylmethyl)amine hydrochloride
CID 2960752
(4-Benzyloxy-3-methoxy-benzyl)-thiophen-2-ylmethyl-amine
CID 2964134
N-tert-Butyl-2-(4-{[(thiophen-2-ylmethyl)-amino]-methyl}-phenoxy)-acetamide
CID 2964136
1-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 6461550
tert-Butyl-[2-(thiophen-2-ylmethoxy)-benzyl]-amine
CID 11957322

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(benzylamino)methyl]-3-fluorophenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of 3-[4-[(benzylamino)methyl]-3-fluorophenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine (CID 138560167) is 3-[4-[(benzylamino)methyl]-3-fluorophenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for 3-[4-[(benzylamino)methyl]-3-fluorophenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for 3-[4-[(benzylamino)methyl]-3-fluorophenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine is CNCCC(Oc1ccc(CNCc2ccccc2)c(F)c1)c1cccs1.
What is the InChIKey of 3-[4-[(benzylamino)methyl]-3-fluorophenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine?
The InChIKey is YVVIDWCRFRITCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2OS/c1-24-12-11-21(22-8-5-13-27-22)26-19-10-9-18(20(23)14-19)16-25-15-17-6-3-2-4-7-17/h2-10,13-14,21,24-25H,11-12,15-16H2,1H3.
What are the key properties of 3-[4-[(benzylamino)methyl]-3-fluorophenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine?
3-[4-[(benzylamino)methyl]-3-fluorophenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine has a molecular weight of 384.52 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(benzylamino)methyl]-3-fluorophenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 138560167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).