2-[[(2S)-4-(4-methylphenyl)butan-2-yl]amino]propane-1,3-diol

C14H23NO2 — CID 97323021

IUPAC2-[[(2S)-4-(4-methylphenyl)butan-2-yl]amino]propane-1,3-diol
SMILESCc1ccc(CC[C@H](C)NC(CO)CO)cc1
InChIInChI=1S/C14H23NO2/c1-11-3-6-13(7-4-11)8-5-12(2)15-14(9-16)10-17/h3-4,6-7,12,14-17H,5,8-10H2,1-2H3/t12-/m0/s1
InChIKeyYCYBKWDXSPOBNY-LBPRGKRZSA-N
MW237.34 g/mol
LogP1.26
Rot. Bonds7

About 2-[[(2S)-4-(4-methylphenyl)butan-2-yl]amino]propane-1,3-diol

2-[[(2S)-4-(4-methylphenyl)butan-2-yl]amino]propane-1,3-diol (PubChem CID 97323021) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 2-[[(2S)-4-(4-methylphenyl)butan-2-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[(2S)-4-(4-methylphenyl)butan-2-yl]amino]propane-1,3-diol
PubChem CID97323021
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name2-[[(2S)-4-(4-methylphenyl)butan-2-yl]amino]propane-1,3-diol
SMILESCc1ccc(CC[C@H](C)NC(CO)CO)cc1
InChIInChI=1S/C14H23NO2/c1-11-3-6-13(7-4-11)8-5-12(2)15-14(9-16)10-17/h3-4,6-7,12,14-17H,5,8-10H2,1-2H3/t12-/m0/s1
InChIKeyYCYBKWDXSPOBNY-LBPRGKRZSA-N
XLogP1.26
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-methylphenyl)butan-2-ylamino]propan-1-ol
CID 115724716
(2R)-2-(4-phenylbutan-2-ylamino)butan-1-ol
CID 103922671
2-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethyl]propane-1,3-diol
CID 130315848
2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]-4-methylpentan-1-ol
CID 119165159
4-[3-[(4-methylphenyl)methylamino]butyl]phenol
CID 43196100
(2R)-2-[4-(3-methylphenyl)butan-2-ylamino]propan-1-ol
CID 114987003
5-(4-methylphenyl)pentane-2,3-diol
CID 67119841
4-[3-[[2-hydroxy-1-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride
CID 67719171
4-methyl-2-[1-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 43504749
(2R)-2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]propan-1-ol
CID 114987010
(2R)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]propan-1-ol
CID 93082887
2-(methylamino)-3-(4-methylphenyl)propan-1-ol
CID 83529884

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-(4-methylphenyl)butan-2-yl]amino]propane-1,3-diol?
The IUPAC name of 2-[[(2S)-4-(4-methylphenyl)butan-2-yl]amino]propane-1,3-diol (CID 97323021) is 2-[[(2S)-4-(4-methylphenyl)butan-2-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[(2S)-4-(4-methylphenyl)butan-2-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[(2S)-4-(4-methylphenyl)butan-2-yl]amino]propane-1,3-diol is Cc1ccc(CC[C@H](C)NC(CO)CO)cc1.
What is the InChIKey of 2-[[(2S)-4-(4-methylphenyl)butan-2-yl]amino]propane-1,3-diol?
The InChIKey is YCYBKWDXSPOBNY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23NO2/c1-11-3-6-13(7-4-11)8-5-12(2)15-14(9-16)10-17/h3-4,6-7,12,14-17H,5,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-[[(2S)-4-(4-methylphenyl)butan-2-yl]amino]propane-1,3-diol?
2-[[(2S)-4-(4-methylphenyl)butan-2-yl]amino]propane-1,3-diol has a molecular weight of 237.34 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-(4-methylphenyl)butan-2-yl]amino]propane-1,3-diol is sourced from PubChem (CID 97323021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).