(3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile

C10H13N3O — CID 130679725

IUPAC(3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile
SMILESCc1cc(N)c(O)c([C@H](N)CC#N)c1
InChIInChI=1S/C10H13N3O/c1-6-4-7(8(12)2-3-11)10(14)9(13)5-6/h4-5,8,14H,2,12-13H2,1H3/t8-/m1/s1
InChIKeyNXCHIEVNJYFFJI-MRVPVSSYSA-N
MW191.23 g/mol
LogP1.20
Rot. Bonds2

About (3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile

(3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile (PubChem CID 130679725) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is (3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile
PubChem CID130679725
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name(3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile
SMILESCc1cc(N)c(O)c([C@H](N)CC#N)c1
InChIInChI=1S/C10H13N3O/c1-6-4-7(8(12)2-3-11)10(14)9(13)5-6/h4-5,8,14H,2,12-13H2,1H3/t8-/m1/s1
InChIKeyNXCHIEVNJYFFJI-MRVPVSSYSA-N
XLogP1.20
TPSA96.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-3-(3-chloro-2-hydroxy-5-methylphenyl)propanenitrile
CID 131214165
2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol
CID 66516744
(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile
CID 130632734
(3R)-3-amino-3-(2-fluoro-5-methylphenyl)propanenitrile
CID 55275953
3-amino-3-(5-hydroxy-2-methylphenyl)propanenitrile
CID 55282888
(3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride
CID 171259898
(3S)-3-amino-3-(4-amino-5-fluoro-2-methylphenyl)propanenitrile
CID 131218935
(3S)-3-amino-3-(3-fluoro-2-hydroxy-4-methylphenyl)propanenitrile
CID 130665481
3-amino-3-(2-chloro-5-methyl-3-pyridinyl)propanenitrile
CID 55270160
3-amino-2-hydroxy-5-methylbenzonitrile
CID 171018045
(3S)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanenitrile
CID 131224612
(3S)-3-amino-3-(2-fluoro-4-methylphenyl)propanenitrile;hydrochloride
CID 171259899

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile (CID 130679725) is (3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile is Cc1cc(N)c(O)c([C@H](N)CC#N)c1.
What is the InChIKey of (3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile?
The InChIKey is NXCHIEVNJYFFJI-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-6-4-7(8(12)2-3-11)10(14)9(13)5-6/h4-5,8,14H,2,12-13H2,1H3/t8-/m1/s1.
What are the key properties of (3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile?
(3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile has a molecular weight of 191.23 g/mol, XLogP of 1.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile is sourced from PubChem (CID 130679725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).