(2S)-2-N-[[4-[(2-fluorophenyl)methoxy]-3-[(2-fluorophenyl)methyl]phenyl]methyl]propane-1,2-diamine;methanesulfonic acid

C25H30F2N2O4S — CID 162313518

IUPAC(2S)-2-N-[[4-[(2-fluorophenyl)methoxy]-3-[(2-fluorophenyl)methyl]phenyl]methyl]propane-1,2-diamine;methanesulfonic acid
SMILESCS(=O)(=O)O.C[C@@H](CN)NCc1ccc(OCc2ccccc2F)c(Cc2ccccc2F)c1
InChIInChI=1S/C24H26F2N2O.CH4O3S/c1-17(14-27)28-15-18-10-11-24(29-16-20-7-3-5-9-23(20)26)21(12-18)13-19-6-2-4-8-22(19)25;1-5(2,3)4/h2-12,17,28H,13-16,27H2,1H3;1H3,(H,2,3,4)/t17-;/m0./s1
InChIKeyJTUJJWKFVOHLEQ-LMOVPXPDSA-N
MW492.59 g/mol
LogP4.08
Rot. Bonds9

About (2S)-2-N-[[4-[(2-fluorophenyl)methoxy]-3-[(2-fluorophenyl)methyl]phenyl]methyl]propane-1,2-diamine;methanesulfonic acid

(2S)-2-N-[[4-[(2-fluorophenyl)methoxy]-3-[(2-fluorophenyl)methyl]phenyl]methyl]propane-1,2-diamine;methanesulfonic acid (PubChem CID 162313518) has the molecular formula C25H30F2N2O4S and a molecular weight of 492.59 g/mol. Its IUPAC name is (2S)-2-N-[[4-[(2-fluorophenyl)methoxy]-3-[(2-fluorophenyl)methyl]phenyl]methyl]propane-1,2-diamine;methanesulfonic acid.

Molecular Properties

Compound Name(2S)-2-N-[[4-[(2-fluorophenyl)methoxy]-3-[(2-fluorophenyl)methyl]phenyl]methyl]propane-1,2-diamine;methanesulfonic acid
PubChem CID162313518
Molecular FormulaC25H30F2N2O4S
Molecular Weight492.59 g/mol
Exact Mass492.19
IUPAC Name(2S)-2-N-[[4-[(2-fluorophenyl)methoxy]-3-[(2-fluorophenyl)methyl]phenyl]methyl]propane-1,2-diamine;methanesulfonic acid
SMILESCS(=O)(=O)O.C[C@@H](CN)NCc1ccc(OCc2ccccc2F)c(Cc2ccccc2F)c1
InChIInChI=1S/C24H26F2N2O.CH4O3S/c1-17(14-27)28-15-18-10-11-24(29-16-20-7-3-5-9-23(20)26)21(12-18)13-19-6-2-4-8-22(19)25;1-5(2,3)4/h2-12,17,28H,13-16,27H2,1H3;1H3,(H,2,3,4)/t17-;/m0./s1
InChIKeyJTUJJWKFVOHLEQ-LMOVPXPDSA-N
XLogP4.08
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate
CID 54596588
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717120
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291425
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-N-methylpropanamide
CID 10064347
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide;hydrochloride
CID 67125309
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 99124267
N-[[4-[(2-bromophenyl)methoxy]-3-fluorophenyl]methyl]propan-2-amine
CID 107687726
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527653
[3-[(2-ethylphenoxy)methyl]-4-fluorophenyl]methanamine
CID 43364228
1-[2-[(2-fluorophenyl)methoxy]-5-methylphenyl]propan-2-amine
CID 63326290
1-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-N-methylethanamine
CID 63937562
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527664

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[[4-[(2-fluorophenyl)methoxy]-3-[(2-fluorophenyl)methyl]phenyl]methyl]propane-1,2-diamine;methanesulfonic acid?
The IUPAC name of (2S)-2-N-[[4-[(2-fluorophenyl)methoxy]-3-[(2-fluorophenyl)methyl]phenyl]methyl]propane-1,2-diamine;methanesulfonic acid (CID 162313518) is (2S)-2-N-[[4-[(2-fluorophenyl)methoxy]-3-[(2-fluorophenyl)methyl]phenyl]methyl]propane-1,2-diamine;methanesulfonic acid.
What is the SMILES notation for (2S)-2-N-[[4-[(2-fluorophenyl)methoxy]-3-[(2-fluorophenyl)methyl]phenyl]methyl]propane-1,2-diamine;methanesulfonic acid?
The canonical SMILES for (2S)-2-N-[[4-[(2-fluorophenyl)methoxy]-3-[(2-fluorophenyl)methyl]phenyl]methyl]propane-1,2-diamine;methanesulfonic acid is CS(=O)(=O)O.C[C@@H](CN)NCc1ccc(OCc2ccccc2F)c(Cc2ccccc2F)c1.
What is the InChIKey of (2S)-2-N-[[4-[(2-fluorophenyl)methoxy]-3-[(2-fluorophenyl)methyl]phenyl]methyl]propane-1,2-diamine;methanesulfonic acid?
The InChIKey is JTUJJWKFVOHLEQ-LMOVPXPDSA-N. The full InChI is InChI=1S/C24H26F2N2O.CH4O3S/c1-17(14-27)28-15-18-10-11-24(29-16-20-7-3-5-9-23(20)26)21(12-18)13-19-6-2-4-8-22(19)25;1-5(2,3)4/h2-12,17,28H,13-16,27H2,1H3;1H3,(H,2,3,4)/t17-;/m0./s1.
What are the key properties of (2S)-2-N-[[4-[(2-fluorophenyl)methoxy]-3-[(2-fluorophenyl)methyl]phenyl]methyl]propane-1,2-diamine;methanesulfonic acid?
(2S)-2-N-[[4-[(2-fluorophenyl)methoxy]-3-[(2-fluorophenyl)methyl]phenyl]methyl]propane-1,2-diamine;methanesulfonic acid has a molecular weight of 492.59 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[[4-[(2-fluorophenyl)methoxy]-3-[(2-fluorophenyl)methyl]phenyl]methyl]propane-1,2-diamine;methanesulfonic acid is sourced from PubChem (CID 162313518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).