2-[[(4-chlorophenyl)-phenylmethyl]amino]propane-1,3-diol

C16H18ClNO2 — CID 86784049

IUPAC2-[[(4-chlorophenyl)-phenylmethyl]amino]propane-1,3-diol
SMILESOCC(CO)NC(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO2/c17-14-8-6-13(7-9-14)16(18-15(10-19)11-20)12-4-2-1-3-5-12/h1-9,15-16,18-20H,10-11H2
InChIKeySTTCVHJWSSXBPY-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.37
Rot. Bonds6

About 2-[[(4-chlorophenyl)-phenylmethyl]amino]propane-1,3-diol

2-[[(4-chlorophenyl)-phenylmethyl]amino]propane-1,3-diol (PubChem CID 86784049) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-[[(4-chlorophenyl)-phenylmethyl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[(4-chlorophenyl)-phenylmethyl]amino]propane-1,3-diol
PubChem CID86784049
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name2-[[(4-chlorophenyl)-phenylmethyl]amino]propane-1,3-diol
SMILESOCC(CO)NC(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO2/c17-14-8-6-13(7-9-14)16(18-15(10-19)11-20)12-4-2-1-3-5-12/h1-9,15-16,18-20H,10-11H2
InChIKeySTTCVHJWSSXBPY-UHFFFAOYSA-N
XLogP2.37
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(4-fluorophenyl)-phenylmethyl]amino]propane-1,3-diol
CID 65312987
2-[1-(4-chlorophenyl)ethylamino]propane-1,3-diol
CID 65315422
1-benzhydryl-4-chlorobenzene
CID 13050205
2-[[(4-fluorophenyl)-phenylmethyl]amino]-3-methoxypropan-1-ol
CID 106187396
2-(benzhydrylamino)propan-1-ol
CID 43499566
2-chloro-N-[(S)-(4-chlorophenyl)-phenylmethyl]acetamide
CID 2466705
2-[(4-chlorophenyl)-[2-[[(4-chlorophenyl)-phenylmethyl]amino]ethylamino]methyl]phenol
CID 146568394
2-(3-phenylbutan-2-ylamino)propane-1,3-diol
CID 115724145
(2S)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butan-1-ol
CID 28723516
2-(2-chloroanilino)-2-(4-chlorophenyl)ethanol
CID 61048136
2-(benzylamino)-2-(4-chlorophenyl)ethanol
CID 61046547
N-[(R)-(4-chlorophenyl)-phenylmethyl]-2,2-dimethylpropanamide
CID 134948149

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chlorophenyl)-phenylmethyl]amino]propane-1,3-diol?
The IUPAC name of 2-[[(4-chlorophenyl)-phenylmethyl]amino]propane-1,3-diol (CID 86784049) is 2-[[(4-chlorophenyl)-phenylmethyl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[(4-chlorophenyl)-phenylmethyl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[(4-chlorophenyl)-phenylmethyl]amino]propane-1,3-diol is OCC(CO)NC(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(4-chlorophenyl)-phenylmethyl]amino]propane-1,3-diol?
The InChIKey is STTCVHJWSSXBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c17-14-8-6-13(7-9-14)16(18-15(10-19)11-20)12-4-2-1-3-5-12/h1-9,15-16,18-20H,10-11H2.
What are the key properties of 2-[[(4-chlorophenyl)-phenylmethyl]amino]propane-1,3-diol?
2-[[(4-chlorophenyl)-phenylmethyl]amino]propane-1,3-diol has a molecular weight of 291.78 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chlorophenyl)-phenylmethyl]amino]propane-1,3-diol is sourced from PubChem (CID 86784049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).