(1S,2S)-1-amino-3-[3-[(2R,3S)-3-amino-3-hydroxy-2-methylpropyl]phenyl]-2-methylpropan-1-ol

C14H24N2O2 — CID 124639737

IUPAC(1S,2S)-1-amino-3-[3-[(2R,3S)-3-amino-3-hydroxy-2-methylpropyl]phenyl]-2-methylpropan-1-ol
SMILESC[C@H](Cc1cccc(C[C@H](C)[C@@H](N)O)c1)[C@@H](N)O
InChIInChI=1S/C14H24N2O2/c1-9(13(15)17)6-11-4-3-5-12(8-11)7-10(2)14(16)18/h3-5,8-10,13-14,17-18H,6-7,15-16H2,1-2H3/t9-,10+,13-,14-/m0/s1
InChIKeyNJRYEIYTVKCLGF-DJBIQUGXSA-N
MW252.36 g/mol
LogP0.60
Rot. Bonds6

About (1S,2S)-1-amino-3-[3-[(2R,3S)-3-amino-3-hydroxy-2-methylpropyl]phenyl]-2-methylpropan-1-ol

(1S,2S)-1-amino-3-[3-[(2R,3S)-3-amino-3-hydroxy-2-methylpropyl]phenyl]-2-methylpropan-1-ol (PubChem CID 124639737) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (1S,2S)-1-amino-3-[3-[(2R,3S)-3-amino-3-hydroxy-2-methylpropyl]phenyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-amino-3-[3-[(2R,3S)-3-amino-3-hydroxy-2-methylpropyl]phenyl]-2-methylpropan-1-ol
PubChem CID124639737
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name(1S,2S)-1-amino-3-[3-[(2R,3S)-3-amino-3-hydroxy-2-methylpropyl]phenyl]-2-methylpropan-1-ol
SMILESC[C@H](Cc1cccc(C[C@H](C)[C@@H](N)O)c1)[C@@H](N)O
InChIInChI=1S/C14H24N2O2/c1-9(13(15)17)6-11-4-3-5-12(8-11)7-10(2)14(16)18/h3-5,8-10,13-14,17-18H,6-7,15-16H2,1-2H3/t9-,10+,13-,14-/m0/s1
InChIKeyNJRYEIYTVKCLGF-DJBIQUGXSA-N
XLogP0.60
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(3-methylphenyl)butan-2-ol
CID 22157927
1-(3-ethylphenyl)propan-2-ol
CID 85092525
3-(3-amino-2-methyl-3-phenylpropyl)phenol
CID 113460077
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
3-(3-hydroxy-2-methylpentyl)phenol
CID 19426978
3-amino-1-(3-chlorophenyl)butan-2-ol
CID 82397554
4-(3-methoxyphenyl)-3-methylbutan-2-amine
CID 60995099
1,3-bis[(2S)-2-methylbutyl]benzene
CID 102208674
3-[3-(hydroxymethyl)-4-(3-hydroxyphenyl)-2-methylbutyl]phenol
CID 142337153
1-[3-(propan-2-yloxymethyl)phenyl]propan-2-amine
CID 83883412
1-[3-(2-methylpropyl)phenyl]hexan-3-amine
CID 116545725
1-(3-ethylphenyl)-3-methylbut-3-en-2-amine
CID 170419567

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-amino-3-[3-[(2R,3S)-3-amino-3-hydroxy-2-methylpropyl]phenyl]-2-methylpropan-1-ol?
The IUPAC name of (1S,2S)-1-amino-3-[3-[(2R,3S)-3-amino-3-hydroxy-2-methylpropyl]phenyl]-2-methylpropan-1-ol (CID 124639737) is (1S,2S)-1-amino-3-[3-[(2R,3S)-3-amino-3-hydroxy-2-methylpropyl]phenyl]-2-methylpropan-1-ol.
What is the SMILES notation for (1S,2S)-1-amino-3-[3-[(2R,3S)-3-amino-3-hydroxy-2-methylpropyl]phenyl]-2-methylpropan-1-ol?
The canonical SMILES for (1S,2S)-1-amino-3-[3-[(2R,3S)-3-amino-3-hydroxy-2-methylpropyl]phenyl]-2-methylpropan-1-ol is C[C@H](Cc1cccc(C[C@H](C)[C@@H](N)O)c1)[C@@H](N)O.
What is the InChIKey of (1S,2S)-1-amino-3-[3-[(2R,3S)-3-amino-3-hydroxy-2-methylpropyl]phenyl]-2-methylpropan-1-ol?
The InChIKey is NJRYEIYTVKCLGF-DJBIQUGXSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-9(13(15)17)6-11-4-3-5-12(8-11)7-10(2)14(16)18/h3-5,8-10,13-14,17-18H,6-7,15-16H2,1-2H3/t9-,10+,13-,14-/m0/s1.
What are the key properties of (1S,2S)-1-amino-3-[3-[(2R,3S)-3-amino-3-hydroxy-2-methylpropyl]phenyl]-2-methylpropan-1-ol?
(1S,2S)-1-amino-3-[3-[(2R,3S)-3-amino-3-hydroxy-2-methylpropyl]phenyl]-2-methylpropan-1-ol has a molecular weight of 252.36 g/mol, XLogP of 0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-amino-3-[3-[(2R,3S)-3-amino-3-hydroxy-2-methylpropyl]phenyl]-2-methylpropan-1-ol is sourced from PubChem (CID 124639737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).