3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol

C14H24N2O — CID 78935229

IUPAC3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol
SMILESCC(C)N(CCCO)c1ccccc1[C@H](C)N
InChIInChI=1S/C14H24N2O/c1-11(2)16(9-6-10-17)14-8-5-4-7-13(14)12(3)15/h4-5,7-8,11-12,17H,6,9-10,15H2,1-3H3/t12-/m0/s1
InChIKeyXJFOAYYTXIWKGV-LBPRGKRZSA-N
MW236.36 g/mol
LogP2.30
Rot. Bonds6

About 3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol

3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol (PubChem CID 78935229) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol
PubChem CID78935229
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol
SMILESCC(C)N(CCCO)c1ccccc1[C@H](C)N
InChIInChI=1S/C14H24N2O/c1-11(2)16(9-6-10-17)14-8-5-4-7-13(14)12(3)15/h4-5,7-8,11-12,17H,6,9-10,15H2,1-3H3/t12-/m0/s1
InChIKeyXJFOAYYTXIWKGV-LBPRGKRZSA-N
XLogP2.30
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(1R)-1-aminoethyl]-N-propan-2-ylanilino]ethanol
CID 78935304
2-(1-aminoethyl)-N-propan-2-yl-N-propylaniline
CID 43269689
(1R)-1-[2-[3-hydroxypropyl(propan-2-yl)amino]phenyl]propan-1-ol
CID 113358988
3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-propan-2-ylanilino]propan-1-ol
CID 63368684
2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile
CID 61147832
2-[(1S)-1-aminopropyl]-N-pentyl-N-propan-2-ylaniline
CID 103958727
1-[2-[3-hydroxypropyl(propan-2-yl)amino]phenyl]propan-1-one
CID 112677377
2-[2-[(1R)-1-aminoethyl]-N-ethylanilino]ethanol
CID 78934890
(1S)-1-[2-[propan-2-yl(propyl)amino]phenyl]propan-1-ol
CID 103959740
2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
CID 79512885
2-(1-aminoethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline
CID 55010184
3-[4-fluoro-2-(1-hydroxyethyl)-N-propan-2-ylanilino]propan-1-ol
CID 54994679

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol?
The IUPAC name of 3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol (CID 78935229) is 3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol.
What is the SMILES notation for 3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol?
The canonical SMILES for 3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol is CC(C)N(CCCO)c1ccccc1[C@H](C)N.
What is the InChIKey of 3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol?
The InChIKey is XJFOAYYTXIWKGV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24N2O/c1-11(2)16(9-6-10-17)14-8-5-4-7-13(14)12(3)15/h4-5,7-8,11-12,17H,6,9-10,15H2,1-3H3/t12-/m0/s1.
What are the key properties of 3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol?
3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol has a molecular weight of 236.36 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol is sourced from PubChem (CID 78935229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).