(2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol

C20H29NO3 — CID 93164686

IUPAC(2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol
SMILESCc1ccc(C)c(CN(C[C@H](O)COCc2ccco2)C(C)C)c1
InChIInChI=1S/C20H29NO3/c1-15(2)21(11-18-10-16(3)7-8-17(18)4)12-19(22)13-23-14-20-6-5-9-24-20/h5-10,15,19,22H,11-14H2,1-4H3/t19-/m0/s1
InChIKeyVZZWHCFSLMGCKP-IBGZPJMESA-N
MW331.46 g/mol
LogP3.68
Rot. Bonds9

About (2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol

(2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol (PubChem CID 93164686) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol
PubChem CID93164686
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol
SMILESCc1ccc(C)c(CN(C[C@H](O)COCc2ccco2)C(C)C)c1
InChIInChI=1S/C20H29NO3/c1-15(2)21(11-18-10-16(3)7-8-17(18)4)12-19(22)13-23-14-20-6-5-9-24-20/h5-10,15,19,22H,11-14H2,1-4H3/t19-/m0/s1
InChIKeyVZZWHCFSLMGCKP-IBGZPJMESA-N
XLogP3.68
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol with MolForge

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Related Compounds

(2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93162358
1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 42682220
(2R)-1-[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93164737
(2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93164699
(2S)-1-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164703
1-(furan-2-ylmethoxy)-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 46006706
(2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93161856
(2S)-1-(furan-2-ylmethoxy)-3-[(3-methylphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 93162960
(2R)-1-(furan-2-ylmethoxy)-3-[(2-methylphenyl)methyl-propylamino]propan-2-ol
CID 93162765
(2S)-1-(furan-2-ylmethoxy)-3-[(3-methylphenyl)methyl-propylamino]propan-2-ol
CID 93163051
1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
CID 46007981
(2S)-1-(4-chlorophenoxy)-3-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 93147397

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol (CID 93164686) is (2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol is Cc1ccc(C)c(CN(C[C@H](O)COCc2ccco2)C(C)C)c1.
What is the InChIKey of (2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol?
The InChIKey is VZZWHCFSLMGCKP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H29NO3/c1-15(2)21(11-18-10-16(3)7-8-17(18)4)12-19(22)13-23-14-20-6-5-9-24-20/h5-10,15,19,22H,11-14H2,1-4H3/t19-/m0/s1.
What are the key properties of (2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol?
(2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol has a molecular weight of 331.46 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 93164686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).