benzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid

C19H25ClNO3P — CID 19430085

IUPACbenzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid
SMILESCC(C)(NCC(O)CP(=O)(O)Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H25ClNO3P/c1-19(2,16-8-10-17(20)11-9-16)21-12-18(22)14-25(23,24)13-15-6-4-3-5-7-15/h3-11,18,21-22H,12-14H2,1-2H3,(H,23,24)
InChIKeyGJTMIYHQMPMTGW-UHFFFAOYSA-N
MW381.84 g/mol
LogP4.00
Rot. Bonds8

About benzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid

benzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid (PubChem CID 19430085) has the molecular formula C19H25ClNO3P and a molecular weight of 381.84 g/mol. Its IUPAC name is benzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid.

Molecular Properties

Compound Namebenzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid
PubChem CID19430085
Molecular FormulaC19H25ClNO3P
Molecular Weight381.84 g/mol
Exact Mass381.13
IUPAC Namebenzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid
SMILESCC(C)(NCC(O)CP(=O)(O)Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H25ClNO3P/c1-19(2,16-8-10-17(20)11-9-16)21-12-18(22)14-25(23,24)13-15-6-4-3-5-7-15/h3-11,18,21-22H,12-14H2,1-2H3,(H,23,24)
InChIKeyGJTMIYHQMPMTGW-UHFFFAOYSA-N
XLogP4.00
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)methyl-[3-[(4-chlorophenyl)methylamino]-2-hydroxypropyl]phosphinic acid
CID 19430123
benzyl-[(2S)-3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
CID 18658145
benzyl-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid
CID 18658110
benzyl-[(2S)-3-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]-2-hydroxypropyl]phosphinic acid
CID 18658127
benzyl-[(2S)-3-[1-(3-chloro-4-iodophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid;hydrochloride
CID 67741771
benzyl-[(2R)-2-hydroxy-3-(pyridin-2-ylmethylamino)propyl]phosphinic acid
CID 67791611
benzyl-[(2R)-2-hydroxy-3-[(6-methoxy-3-pyridinyl)methylamino]propyl]phosphinic acid
CID 68889920
1-[2-(4-chlorophenyl)propan-2-yl]-3-(2-phenylethyl)urea
CID 113216277
[(2S)-3-[(3,4-dichlorophenyl)methylamino]-2-hydroxypropyl]-[(4-methylphenyl)methyl]phosphinic acid;hydrochloride
CID 67764497
[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 141047745
benzyl-[2-[2-[benzyl(hydroxy)phosphoryl]-4-tert-butylanilino]-5-tert-butylphenyl]phosphinic acid
CID 118861944
N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide
CID 71717624

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid?
The IUPAC name of benzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid (CID 19430085) is benzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid.
What is the SMILES notation for benzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid?
The canonical SMILES for benzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid is CC(C)(NCC(O)CP(=O)(O)Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of benzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid?
The InChIKey is GJTMIYHQMPMTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClNO3P/c1-19(2,16-8-10-17(20)11-9-16)21-12-18(22)14-25(23,24)13-15-6-4-3-5-7-15/h3-11,18,21-22H,12-14H2,1-2H3,(H,23,24).
What are the key properties of benzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid?
benzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid has a molecular weight of 381.84 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[2-(4-chlorophenyl)propan-2-ylamino]-2-hydroxypropyl]phosphinic acid is sourced from PubChem (CID 19430085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).