(1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine

C20H25F2N3 — CID 95265451

IUPAC(1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
SMILESCN1CCN(C[C@@H](NCc2ccc(F)c(F)c2)c2ccccc2)CC1
InChIInChI=1S/C20H25F2N3/c1-24-9-11-25(12-10-24)15-20(17-5-3-2-4-6-17)23-14-16-7-8-18(21)19(22)13-16/h2-8,13,20,23H,9-12,14-15H2,1H3/t20-/m1/s1
InChIKeyDYYJICILIIQTRR-HXUWFJFHSA-N
MW345.44 g/mol
LogP3.04
Rot. Bonds6

About (1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine

(1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine (PubChem CID 95265451) has the molecular formula C20H25F2N3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
PubChem CID95265451
Molecular FormulaC20H25F2N3
Molecular Weight345.44 g/mol
Exact Mass345.20
IUPAC Name(1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
SMILESCN1CCN(C[C@@H](NCc2ccc(F)c(F)c2)c2ccccc2)CC1
InChIInChI=1S/C20H25F2N3/c1-24-9-11-25(12-10-24)15-20(17-5-3-2-4-6-17)23-14-16-7-8-18(21)19(22)13-16/h2-8,13,20,23H,9-12,14-15H2,1H3/t20-/m1/s1
InChIKeyDYYJICILIIQTRR-HXUWFJFHSA-N
XLogP3.04
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[(2,5-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 95265427
(3R)-3-[(3,4-difluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 111449962
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 86886112
N-[(3-chlorophenyl)methyl]-1-phenyl-2-pyrrolidin-1-ylethanamine
CID 78849601
2-(4-methylpiperazin-1-yl)-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1-phenylethanamine
CID 86941178
(1S)-N-benzyl-1-phenyl-2-piperidin-1-ylethanamine
CID 11254892
N-[(3,4-dichlorophenyl)methyl]-2-morpholin-4-yl-1-phenylethanamine
CID 78823600
N-(imidazo[1,2-a]pyridin-3-ylmethyl)-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 86886111
1-[(3,4-difluorophenyl)methyl-methylamino]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 111105875
N-[(1R)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]pyrrolidine-1-carboxamide
CID 95267786
N-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-morpholin-4-yl-1-phenylethanamine
CID 112804329
N-[(3,4-diethoxyphenyl)methyl]-2-morpholin-4-yl-1-phenylethanamine
CID 78825398

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine?
The IUPAC name of (1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine (CID 95265451) is (1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine?
The canonical SMILES for (1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine is CN1CCN(C[C@@H](NCc2ccc(F)c(F)c2)c2ccccc2)CC1.
What is the InChIKey of (1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine?
The InChIKey is DYYJICILIIQTRR-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H25F2N3/c1-24-9-11-25(12-10-24)15-20(17-5-3-2-4-6-17)23-14-16-7-8-18(21)19(22)13-16/h2-8,13,20,23H,9-12,14-15H2,1H3/t20-/m1/s1.
What are the key properties of (1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine?
(1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine has a molecular weight of 345.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine is sourced from PubChem (CID 95265451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).