(2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol

C18H31NO4 — CID 93161613

IUPAC(2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol
SMILESCCCN(Cc1cccc(OC)c1OC)C[C@H](O)COC(C)C
InChIInChI=1S/C18H31NO4/c1-6-10-19(12-16(20)13-23-14(2)3)11-15-8-7-9-17(21-4)18(15)22-5/h7-9,14,16,20H,6,10-13H2,1-5H3/t16-/m0/s1
InChIKeyYTSYUFAXSJHJPX-INIZCTEOSA-N
MW325.45 g/mol
LogP2.70
Rot. Bonds11

About (2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol

(2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol (PubChem CID 93161613) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol
PubChem CID93161613
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name(2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol
SMILESCCCN(Cc1cccc(OC)c1OC)C[C@H](O)COC(C)C
InChIInChI=1S/C18H31NO4/c1-6-10-19(12-16(20)13-23-14(2)3)11-15-8-7-9-17(21-4)18(15)22-5/h7-9,14,16,20H,6,10-13H2,1-5H3/t16-/m0/s1
InChIKeyYTSYUFAXSJHJPX-INIZCTEOSA-N
XLogP2.70
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 24713651
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93161532
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93161589
(2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93164577
1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 24713571
1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 24713170
1-[(2,3-dimethoxyphenyl)methyl-(furan-2-ylmethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 46007813
1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]pentan-2-ol
CID 46007066
1-[(2-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-propan-2-yloxypropan-2-ol
CID 42836968
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93161653
1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46007068
1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]pentan-2-ol
CID 46007027

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of (2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol (CID 93161613) is (2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for (2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol is CCCN(Cc1cccc(OC)c1OC)C[C@H](O)COC(C)C.
What is the InChIKey of (2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol?
The InChIKey is YTSYUFAXSJHJPX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H31NO4/c1-6-10-19(12-16(20)13-23-14(2)3)11-15-8-7-9-17(21-4)18(15)22-5/h7-9,14,16,20H,6,10-13H2,1-5H3/t16-/m0/s1.
What are the key properties of (2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol?
(2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 325.45 g/mol, XLogP of 2.70, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 93161613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).