4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol

C18H31NO2 — CID 39817717

IUPAC4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol
SMILESC[C@@H](CCCC(C)(C)O)N[C@@H](C)CCc1ccc(O)cc1
InChIInChI=1S/C18H31NO2/c1-14(6-5-13-18(3,4)21)19-15(2)7-8-16-9-11-17(20)12-10-16/h9-12,14-15,19-21H,5-8,13H2,1-4H3/t14-,15-/m0/s1
InChIKeyUPCQDGVAQASFSA-GJZGRUSLSA-N
MW293.45 g/mol
LogP3.63
Rot. Bonds9

About 4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol

4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol (PubChem CID 39817717) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol.

Molecular Properties

Compound Name4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol
PubChem CID39817717
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol
SMILESC[C@@H](CCCC(C)(C)O)N[C@@H](C)CCc1ccc(O)cc1
InChIInChI=1S/C18H31NO2/c1-14(6-5-13-18(3,4)21)19-15(2)7-8-16-9-11-17(20)12-10-16/h9-12,14-15,19-21H,5-8,13H2,1-4H3/t14-,15-/m0/s1
InChIKeyUPCQDGVAQASFSA-GJZGRUSLSA-N
XLogP3.63
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(1-aminopropan-2-ylamino)butyl]phenol
CID 103388958
4-[2-(4-phenylbutan-2-ylamino)propyl]phenol
CID 79692143
4-[3-(2-methylbutan-2-ylamino)butyl]phenol
CID 43824453
4-[3-(1-pyrrolidin-1-ylpropan-2-ylamino)butyl]phenol
CID 61471809
4-[3-(2,2,3-trimethylbutylamino)butyl]phenol
CID 102673404
4-[3-[[2-hydroxy-1-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride
CID 67719171
6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid
CID 154888280
2-[4-(4-hydroxyphenyl)butan-2-ylamino]-2-methylpropanamide
CID 61212956
4-[3-(3-methylbutylamino)butyl]phenol
CID 43193057
1-(2-hydroxy-2,3-dimethylbutyl)-3-[4-(4-hydroxyphenyl)butan-2-yl]urea
CID 111120894
4-[3-(5-methylhexylamino)butyl]phenol
CID 115324450
4-[3-[1-(5-methylfuran-2-yl)ethylamino]butyl]phenol
CID 43685015

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol?
The IUPAC name of 4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol (CID 39817717) is 4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol.
What is the SMILES notation for 4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol?
The canonical SMILES for 4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol is C[C@@H](CCCC(C)(C)O)N[C@@H](C)CCc1ccc(O)cc1.
What is the InChIKey of 4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol?
The InChIKey is UPCQDGVAQASFSA-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H31NO2/c1-14(6-5-13-18(3,4)21)19-15(2)7-8-16-9-11-17(20)12-10-16/h9-12,14-15,19-21H,5-8,13H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of 4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol?
4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol has a molecular weight of 293.45 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol is sourced from PubChem (CID 39817717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).