(2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol

C14H20ClNO2 — CID 95629006

IUPAC(2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol
SMILESC=C(Cl)CN(C)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C14H20ClNO2/c1-12(15)8-16(2)9-14(17)11-18-10-13-6-4-3-5-7-13/h3-7,14,17H,1,8-11H2,2H3/t14-/m0/s1
InChIKeyXHSPNQUVZRRCFT-AWEZNQCLSA-N
MW269.77 g/mol
LogP2.25
Rot. Bonds8

About (2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol

(2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol (PubChem CID 95629006) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is (2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol
PubChem CID95629006
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name(2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol
SMILESC=C(Cl)CN(C)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C14H20ClNO2/c1-12(15)8-16(2)9-14(17)11-18-10-13-6-4-3-5-7-13/h3-7,14,17H,1,8-11H2,2H3/t14-/m0/s1
InChIKeyXHSPNQUVZRRCFT-AWEZNQCLSA-N
XLogP2.25
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[2-bromoprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol
CID 95629005
1-[methyl(prop-2-enyl)amino]-3-phenylmethoxypropan-2-ol
CID 111333519
1-[methyl(propyl)amino]-3-phenylmethoxypropan-2-ol
CID 62064652
(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-3-phenylmethoxypropan-2-ol
CID 95356220
1-[1-cyclopropylethyl(methyl)amino]-3-phenylmethoxypropan-2-ol
CID 60724056
N-[3-[[[(2S)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]methyl]phenyl]acetamide
CID 96547844
1-[methyl(1-methylsulfanylbutan-2-yl)amino]-3-phenylmethoxypropan-2-ol
CID 115898094
CID 172760983
CID 172760983
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
3-(2-chlorophenyl)-1-(2-hydroxy-3-phenylmethoxypropyl)-1-methylurea
CID 47079416
1-[2-[2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]-methylamino]ethyl]-5-methyl-1H-imidazol-4-yl]ethanone
CID 97066525
(2R)-1-(dicyclohexylamino)-3-phenylmethoxypropan-2-ol
CID 798688

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol (CID 95629006) is (2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol is C=C(Cl)CN(C)C[C@H](O)COCc1ccccc1.
What is the InChIKey of (2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is XHSPNQUVZRRCFT-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-12(15)8-16(2)9-14(17)11-18-10-13-6-4-3-5-7-13/h3-7,14,17H,1,8-11H2,2H3/t14-/m0/s1.
What are the key properties of (2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol?
(2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 269.77 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 95629006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).