1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol

C16H25F2N3O — CID 111105875

IUPAC1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(CC(O)CN(C)Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H25F2N3O/c1-19-5-7-21(8-6-19)12-14(22)11-20(2)10-13-3-4-15(17)16(18)9-13/h3-4,9,14,22H,5-8,10-12H2,1-2H3
InChIKeyJXDYRRQHKXPWIR-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.00
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol

1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 111105875) has the molecular formula C16H25F2N3O and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID111105875
Molecular FormulaC16H25F2N3O
Molecular Weight313.39 g/mol
Exact Mass313.20
IUPAC Name1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(CC(O)CN(C)Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H25F2N3O/c1-19-5-7-21(8-6-19)12-14(22)11-20(2)10-13-3-4-15(17)16(18)9-13/h3-4,9,14,22H,5-8,10-12H2,1-2H3
InChIKeyJXDYRRQHKXPWIR-UHFFFAOYSA-N
XLogP1.00
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-difluorophenyl)methyl-methylamino]-3-morpholin-4-ylpropan-2-ol
CID 110885371
1-[1-(2,6-difluorophenyl)ethyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 111106058
1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-morpholin-4-ylpropan-2-ol
CID 42883936
1-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 111106075
3-(3,5-difluorophenyl)-1-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-1-methylurea
CID 95636392
2-[[(3,4-difluorophenyl)methyl-methylamino]methyl]butan-1-ol
CID 115250906
3-[(3,4-difluorophenyl)methyl-methylamino]-2-methylpropanethioamide
CID 82918323
1-[methyl-[(2-nitrophenyl)methyl]amino]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 111105714
1-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 103883811
(1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 95265451
1-[(2-fluorophenyl)methyl-methylamino]-3-piperazin-1-ylpropan-2-ol
CID 65449817
1-[2-fluoro-6-[[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-methylamino]phenyl]ethanone
CID 86818346

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 111105875) is 1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol is CN1CCN(CC(O)CN(C)Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is JXDYRRQHKXPWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3O/c1-19-5-7-21(8-6-19)12-14(22)11-20(2)10-13-3-4-15(17)16(18)9-13/h3-4,9,14,22H,5-8,10-12H2,1-2H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol?
1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 313.39 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 111105875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).