(1R,2S)-2-[[[4-[(2S)-2-methylbutyl]phenyl]-phenylphosphanyl]methylamino]-1-phenylpropan-1-ol

C27H34NOP — CID 138732435

IUPAC(1R,2S)-2-[[[4-[(2S)-2-methylbutyl]phenyl]-phenylphosphanyl]methylamino]-1-phenylpropan-1-ol
SMILESCC[C@H](C)Cc1ccc(P(CN[C@@H](C)[C@H](O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H34NOP/c1-4-21(2)19-23-15-17-26(18-16-23)30(25-13-9-6-10-14-25)20-28-22(3)27(29)24-11-7-5-8-12-24/h5-18,21-22,27-29H,4,19-20H2,1-3H3/t21-,22-,27-,30?/m0/s1
InChIKeyFNRJMONOFVTGAN-AMDSOTTQSA-N
MW419.55 g/mol
LogP5.38
Rot. Bonds10

About (1R,2S)-2-[[[4-[(2S)-2-methylbutyl]phenyl]-phenylphosphanyl]methylamino]-1-phenylpropan-1-ol

(1R,2S)-2-[[[4-[(2S)-2-methylbutyl]phenyl]-phenylphosphanyl]methylamino]-1-phenylpropan-1-ol (PubChem CID 138732435) has the molecular formula C27H34NOP and a molecular weight of 419.55 g/mol. Its IUPAC name is (1R,2S)-2-[[[4-[(2S)-2-methylbutyl]phenyl]-phenylphosphanyl]methylamino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-[[[4-[(2S)-2-methylbutyl]phenyl]-phenylphosphanyl]methylamino]-1-phenylpropan-1-ol
PubChem CID138732435
Molecular FormulaC27H34NOP
Molecular Weight419.55 g/mol
Exact Mass419.24
IUPAC Name(1R,2S)-2-[[[4-[(2S)-2-methylbutyl]phenyl]-phenylphosphanyl]methylamino]-1-phenylpropan-1-ol
SMILESCC[C@H](C)Cc1ccc(P(CN[C@@H](C)[C@H](O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H34NOP/c1-4-21(2)19-23-15-17-26(18-16-23)30(25-13-9-6-10-14-25)20-28-22(3)27(29)24-11-7-5-8-12-24/h5-18,21-22,27-29H,4,19-20H2,1-3H3/t21-,22-,27-,30?/m0/s1
InChIKeyFNRJMONOFVTGAN-AMDSOTTQSA-N
XLogP5.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-2-[[naphthalen-1-yl(phenyl)phosphanyl]methylamino]-1-phenylpropan-1-ol
CID 138732473
(1R,2S)-2-[[(2-methoxyphenyl)-phenylphosphanyl]methylamino]-1-phenylpropan-1-ol
CID 138732462
methane;[(2R)-2-methylbutyl]benzene;(1S,2R)-2-methyl-1-phenylbutan-1-ol
CID 167593098
(1S,2R)-1-phenyl-2-(propylamino)propan-1-ol
CID 14697423
(1R,2S)-2-(aminomethylamino)-1-phenylpropan-1-ol
CID 142004415
1-phenyl-2-(2-phenylethylamino)propan-1-ol
CID 14813307
1-phenyl-2-(1-phenylpropylamino)propan-1-ol
CID 12999293
1,4-bis(2-methylbutyl)benzene;ethane
CID 145016411
(1S,2S)-2-[(4-methoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 10912623
(1R,2S)-2-(naphthalen-2-ylmethylamino)-1-phenylpropan-1-ol
CID 101460872
1-methyl-4-[(2R)-2-methylbutyl]benzene
CID 59123946
2-[[3-(4-dodecylphenyl)-3-hydroxypropyl]amino]-1-phenylpropan-1-ol
CID 110177895

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[[[4-[(2S)-2-methylbutyl]phenyl]-phenylphosphanyl]methylamino]-1-phenylpropan-1-ol?
The IUPAC name of (1R,2S)-2-[[[4-[(2S)-2-methylbutyl]phenyl]-phenylphosphanyl]methylamino]-1-phenylpropan-1-ol (CID 138732435) is (1R,2S)-2-[[[4-[(2S)-2-methylbutyl]phenyl]-phenylphosphanyl]methylamino]-1-phenylpropan-1-ol.
What is the SMILES notation for (1R,2S)-2-[[[4-[(2S)-2-methylbutyl]phenyl]-phenylphosphanyl]methylamino]-1-phenylpropan-1-ol?
The canonical SMILES for (1R,2S)-2-[[[4-[(2S)-2-methylbutyl]phenyl]-phenylphosphanyl]methylamino]-1-phenylpropan-1-ol is CC[C@H](C)Cc1ccc(P(CN[C@@H](C)[C@H](O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (1R,2S)-2-[[[4-[(2S)-2-methylbutyl]phenyl]-phenylphosphanyl]methylamino]-1-phenylpropan-1-ol?
The InChIKey is FNRJMONOFVTGAN-AMDSOTTQSA-N. The full InChI is InChI=1S/C27H34NOP/c1-4-21(2)19-23-15-17-26(18-16-23)30(25-13-9-6-10-14-25)20-28-22(3)27(29)24-11-7-5-8-12-24/h5-18,21-22,27-29H,4,19-20H2,1-3H3/t21-,22-,27-,30?/m0/s1.
What are the key properties of (1R,2S)-2-[[[4-[(2S)-2-methylbutyl]phenyl]-phenylphosphanyl]methylamino]-1-phenylpropan-1-ol?
(1R,2S)-2-[[[4-[(2S)-2-methylbutyl]phenyl]-phenylphosphanyl]methylamino]-1-phenylpropan-1-ol has a molecular weight of 419.55 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[[[4-[(2S)-2-methylbutyl]phenyl]-phenylphosphanyl]methylamino]-1-phenylpropan-1-ol is sourced from PubChem (CID 138732435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).