(1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol

C13H20ClNO — CID 45039022

IUPAC(1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol
SMILES[2H]C([2H])([2H])C(N[C@@H](C)[C@@H](O)c1cccc(Cl)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12+/m0/s1/i2D3,3D3,4D3
InChIKeyNDPTTXIBLSWNSF-OFXFPARESA-N
MW250.82 g/mol
LogP3.15
Rot. Bonds3

About (1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol

(1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol (PubChem CID 45039022) has the molecular formula C13H20ClNO and a molecular weight of 250.82 g/mol. Its IUPAC name is (1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol
PubChem CID45039022
Molecular FormulaC13H20ClNO
Molecular Weight250.82 g/mol
Exact Mass250.18
IUPAC Name(1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol
SMILES[2H]C([2H])([2H])C(N[C@@H](C)[C@@H](O)c1cccc(Cl)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12+/m0/s1/i2D3,3D3,4D3
InChIKeyNDPTTXIBLSWNSF-OFXFPARESA-N
XLogP3.15
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.82
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol with MolForge

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Related Compounds

(1S,2R)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol
CID 45039021
(1S,2S)-1-(3-chlorophenyl)-2-(methylamino)propan-1-ol;hydrochloride
CID 175665348
2-[[1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-1-ol;hydrochloride
CID 3027654
(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
CID 93312224
(1S,2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-1-tritiopropan-1-ol
CID 91114712
(1S,2S)-1-(3-chlorophenyl)-2-(1-hydroxypropan-2-ylamino)propan-1-ol
CID 101431798
1-[[(1S,2R)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]amino]-2-methylpropan-2-ol
CID 22943252
(1S,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743755
(1R,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743759
(1R,2S)-2-(butylamino)-1-(3-chlorophenyl)propan-1-ol
CID 70902725
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
3-(3-chlorophenyl)butan-2-ol
CID 66437186

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol?
The IUPAC name of (1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol (CID 45039022) is (1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol.
What is the SMILES notation for (1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol?
The canonical SMILES for (1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol is [2H]C([2H])([2H])C(N[C@@H](C)[C@@H](O)c1cccc(Cl)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of (1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol?
The InChIKey is NDPTTXIBLSWNSF-OFXFPARESA-N. The full InChI is InChI=1S/C13H20ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,12,15-16H,1-4H3/t9-,12+/m0/s1/i2D3,3D3,4D3.
What are the key properties of (1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol?
(1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol has a molecular weight of 250.82 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(3-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-ol is sourced from PubChem (CID 45039022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).