(2S)-1-[[(2S)-4-[5-(aminomethyl)thiophen-2-yl]butan-2-yl]amino]-3-phenoxypropan-2-ol

C18H26N2O2S — CID 67905879

IUPAC(2S)-1-[[(2S)-4-[5-(aminomethyl)thiophen-2-yl]butan-2-yl]amino]-3-phenoxypropan-2-ol
SMILESC[C@@H](CCc1ccc(CN)s1)NC[C@H](O)COc1ccccc1
InChIInChI=1S/C18H26N2O2S/c1-14(7-8-17-9-10-18(11-19)23-17)20-12-15(21)13-22-16-5-3-2-4-6-16/h2-6,9-10,14-15,20-21H,7-8,11-13,19H2,1H3/t14-,15-/m0/s1
InChIKeyDHCQUBSAGORCGH-GJZGRUSLSA-N
MW334.49 g/mol
LogP2.56
Rot. Bonds10

About (2S)-1-[[(2S)-4-[5-(aminomethyl)thiophen-2-yl]butan-2-yl]amino]-3-phenoxypropan-2-ol

(2S)-1-[[(2S)-4-[5-(aminomethyl)thiophen-2-yl]butan-2-yl]amino]-3-phenoxypropan-2-ol (PubChem CID 67905879) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is (2S)-1-[[(2S)-4-[5-(aminomethyl)thiophen-2-yl]butan-2-yl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2S)-4-[5-(aminomethyl)thiophen-2-yl]butan-2-yl]amino]-3-phenoxypropan-2-ol
PubChem CID67905879
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name(2S)-1-[[(2S)-4-[5-(aminomethyl)thiophen-2-yl]butan-2-yl]amino]-3-phenoxypropan-2-ol
SMILESC[C@@H](CCc1ccc(CN)s1)NC[C@H](O)COc1ccccc1
InChIInChI=1S/C18H26N2O2S/c1-14(7-8-17-9-10-18(11-19)23-17)20-12-15(21)13-22-16-5-3-2-4-6-16/h2-6,9-10,14-15,20-21H,7-8,11-13,19H2,1H3/t14-,15-/m0/s1
InChIKeyDHCQUBSAGORCGH-GJZGRUSLSA-N
XLogP2.56
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[[(2S)-4-[5-(aminomethyl)thiophen-2-yl]butan-2-yl]amino]-3-phenoxypropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[(3S)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]butyl]thiophen-2-yl]acetaldehyde
CID 88707223
1-(hexan-2-ylamino)-3-phenoxypropan-2-ol
CID 54196507
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(2-aminopropylamino)-3-phenoxypropan-2-ol
CID 54410968
1-(3,5-dimethylphenoxy)-3-(4-phenylbutan-2-ylamino)propan-2-ol
CID 158624002
(2R)-1-[[(2R)-1-[4-[(2R)-2-aminopropyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
CID 70462176
1-(1-methylsulfonylpropan-2-ylamino)-3-phenoxypropan-2-ol
CID 64642817
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propanoic acid
CID 40543805
1-(butan-2-ylamino)-3-(4-phenylphenoxy)propan-2-ol
CID 44785149
(2S,3S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-methylpentanoic acid
CID 51412077
5-[(2-hydroxy-3-phenoxypropyl)amino]-2-methylpentan-1-ol
CID 106160109

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-4-[5-(aminomethyl)thiophen-2-yl]butan-2-yl]amino]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[[(2S)-4-[5-(aminomethyl)thiophen-2-yl]butan-2-yl]amino]-3-phenoxypropan-2-ol (CID 67905879) is (2S)-1-[[(2S)-4-[5-(aminomethyl)thiophen-2-yl]butan-2-yl]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[(2S)-4-[5-(aminomethyl)thiophen-2-yl]butan-2-yl]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[(2S)-4-[5-(aminomethyl)thiophen-2-yl]butan-2-yl]amino]-3-phenoxypropan-2-ol is C[C@@H](CCc1ccc(CN)s1)NC[C@H](O)COc1ccccc1.
What is the InChIKey of (2S)-1-[[(2S)-4-[5-(aminomethyl)thiophen-2-yl]butan-2-yl]amino]-3-phenoxypropan-2-ol?
The InChIKey is DHCQUBSAGORCGH-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-14(7-8-17-9-10-18(11-19)23-17)20-12-15(21)13-22-16-5-3-2-4-6-16/h2-6,9-10,14-15,20-21H,7-8,11-13,19H2,1H3/t14-,15-/m0/s1.
What are the key properties of (2S)-1-[[(2S)-4-[5-(aminomethyl)thiophen-2-yl]butan-2-yl]amino]-3-phenoxypropan-2-ol?
(2S)-1-[[(2S)-4-[5-(aminomethyl)thiophen-2-yl]butan-2-yl]amino]-3-phenoxypropan-2-ol has a molecular weight of 334.49 g/mol, XLogP of 2.56, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S)-4-[5-(aminomethyl)thiophen-2-yl]butan-2-yl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 67905879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).