(2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol

C19H29NO2 — CID 100798877

IUPAC(2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CN[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C19H29NO2/c1-13-3-7-18(8-4-13)22-12-17(21)11-20-14(2)19-10-15-5-6-16(19)9-15/h3-4,7-8,14-17,19-21H,5-6,9-12H2,1-2H3/t14-,15+,16+,17-,19-/m0/s1
InChIKeyJZLKIRNVVWNSLK-ATIFRJIPSA-N
MW303.45 g/mol
LogP3.15
Rot. Bonds7

About (2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol

(2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol (PubChem CID 100798877) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol
PubChem CID100798877
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CN[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C19H29NO2/c1-13-3-7-18(8-4-13)22-12-17(21)11-20-14(2)19-10-15-5-6-16(19)9-15/h3-4,7-8,14-17,19-21H,5-6,9-12H2,1-2H3/t14-,15+,16+,17-,19-/m0/s1
InChIKeyJZLKIRNVVWNSLK-ATIFRJIPSA-N
XLogP3.15
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile
CID 124720750
(2R)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(3-methylphenoxy)propan-2-ol
CID 124768110
(2R)-1-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(3-methylphenoxy)propan-2-ol
CID 124768112
(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 124768306
1-(1-cyclopropylethylamino)-3-(4-methylphenoxy)propan-2-ol
CID 54938847
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 4851511
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60635607
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-(cyclopropylmethoxy)propan-2-ol
CID 60635528
(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 98285003
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propan-2-ol
CID 60884968
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-(diethylamino)propan-2-ol
CID 60710698

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol (CID 100798877) is (2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol is Cc1ccc(OC[C@@H](O)CN[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1.
What is the InChIKey of (2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol?
The InChIKey is JZLKIRNVVWNSLK-ATIFRJIPSA-N. The full InChI is InChI=1S/C19H29NO2/c1-13-3-7-18(8-4-13)22-12-17(21)11-20-14(2)19-10-15-5-6-16(19)9-15/h3-4,7-8,14-17,19-21H,5-6,9-12H2,1-2H3/t14-,15+,16+,17-,19-/m0/s1.
What are the key properties of (2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol?
(2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol has a molecular weight of 303.45 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 100798877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).