3-[(1S)-1-[2-(tert-butylamino)ethyl-ethylamino]ethyl]phenol

C16H28N2O — CID 58313590

IUPAC3-[(1S)-1-[2-(tert-butylamino)ethyl-ethylamino]ethyl]phenol
SMILESCCN(CCNC(C)(C)C)[C@@H](C)c1cccc(O)c1
InChIInChI=1S/C16H28N2O/c1-6-18(11-10-17-16(3,4)5)13(2)14-8-7-9-15(19)12-14/h7-9,12-13,17,19H,6,10-11H2,1-5H3/t13-/m0/s1
InChIKeyYPTTWLGRDJFGLZ-ZDUSSCGKSA-N
MW264.41 g/mol
LogP3.16
Rot. Bonds6

About 3-[(1S)-1-[2-(tert-butylamino)ethyl-ethylamino]ethyl]phenol

3-[(1S)-1-[2-(tert-butylamino)ethyl-ethylamino]ethyl]phenol (PubChem CID 58313590) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-[(1S)-1-[2-(tert-butylamino)ethyl-ethylamino]ethyl]phenol.

Molecular Properties

Compound Name3-[(1S)-1-[2-(tert-butylamino)ethyl-ethylamino]ethyl]phenol
PubChem CID58313590
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name3-[(1S)-1-[2-(tert-butylamino)ethyl-ethylamino]ethyl]phenol
SMILESCCN(CCNC(C)(C)C)[C@@H](C)c1cccc(O)c1
InChIInChI=1S/C16H28N2O/c1-6-18(11-10-17-16(3,4)5)13(2)14-8-7-9-15(19)12-14/h7-9,12-13,17,19H,6,10-11H2,1-5H3/t13-/m0/s1
InChIKeyYPTTWLGRDJFGLZ-ZDUSSCGKSA-N
XLogP3.16
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[3-(dimethylamino)propyl-ethylamino]ethyl]phenol
CID 103734415
tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate
CID 169245468
2-[1-(3-hydroxyphenyl)ethyl-propylamino]-N-methylacetamide
CID 82985774
3-[(1R)-1-(dimethylamino)ethyl]phenol
CID 10313270
4-[ethyl-[1-(3-hydroxyphenyl)ethyl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302133
2-(diethylamino)-2-(3-hydroxyphenyl)acetonitrile
CID 43802702
3-[1-[2-aminoethyl(benzyl)amino]ethyl]phenol
CID 106511324
N-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-2-methoxypropanamide
CID 112696419
2-(ethylamino)-N-[1-(3-hydroxyphenyl)ethyl]-2-methylpropanamide
CID 55121666
3-[1-[[2-(dimethylamino)-2-methylpropyl]amino]ethyl]phenol
CID 43203138
N,N-diethyl-3-[1-(3-hydroxyphenyl)ethylamino]propanamide
CID 54934592
3-[(2S)-butan-2-yl]-1-ethyl-1-[(1S)-1-(3-hydroxyphenyl)ethyl]urea
CID 94797724

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[2-(tert-butylamino)ethyl-ethylamino]ethyl]phenol?
The IUPAC name of 3-[(1S)-1-[2-(tert-butylamino)ethyl-ethylamino]ethyl]phenol (CID 58313590) is 3-[(1S)-1-[2-(tert-butylamino)ethyl-ethylamino]ethyl]phenol.
What is the SMILES notation for 3-[(1S)-1-[2-(tert-butylamino)ethyl-ethylamino]ethyl]phenol?
The canonical SMILES for 3-[(1S)-1-[2-(tert-butylamino)ethyl-ethylamino]ethyl]phenol is CCN(CCNC(C)(C)C)[C@@H](C)c1cccc(O)c1.
What is the InChIKey of 3-[(1S)-1-[2-(tert-butylamino)ethyl-ethylamino]ethyl]phenol?
The InChIKey is YPTTWLGRDJFGLZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H28N2O/c1-6-18(11-10-17-16(3,4)5)13(2)14-8-7-9-15(19)12-14/h7-9,12-13,17,19H,6,10-11H2,1-5H3/t13-/m0/s1.
What are the key properties of 3-[(1S)-1-[2-(tert-butylamino)ethyl-ethylamino]ethyl]phenol?
3-[(1S)-1-[2-(tert-butylamino)ethyl-ethylamino]ethyl]phenol has a molecular weight of 264.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[2-(tert-butylamino)ethyl-ethylamino]ethyl]phenol is sourced from PubChem (CID 58313590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).