(3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol

C11H17ClN2O — CID 171251102

IUPAC(3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)[C@@H](N)c1cc(Cl)ccc1N
InChIInChI=1S/C11H17ClN2O/c1-11(2,6-15)10(14)8-5-7(12)3-4-9(8)13/h3-5,10,15H,6,13-14H2,1-2H3/t10-/m0/s1
InChIKeyPCIWMZGHEWFDKR-JTQLQIEISA-N
MW228.72 g/mol
LogP1.94
Rot. Bonds3

About (3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol

(3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol (PubChem CID 171251102) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol
PubChem CID171251102
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name(3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)[C@@H](N)c1cc(Cl)ccc1N
InChIInChI=1S/C11H17ClN2O/c1-11(2,6-15)10(14)8-5-7(12)3-4-9(8)13/h3-5,10,15H,6,13-14H2,1-2H3/t10-/m0/s1
InChIKeyPCIWMZGHEWFDKR-JTQLQIEISA-N
XLogP1.94
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-3-(5-chloro-2-fluorophenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247074
2-[(1R)-1-amino-2,2-dimethylpropyl]-4-chloroaniline
CID 130615780
(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171244642
(3R)-3-amino-3-(3,5-dichlorophenyl)-2,2-dimethylpropan-1-ol
CID 131396220
2-amino-6-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-fluorophenol
CID 171254060
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-bromo-4-chlorophenol
CID 131620451
2-amino-6-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]-3-fluorophenol;hydrochloride
CID 171257404
(3S)-3-amino-3-(2-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 10330849
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propan-1-ol
CID 131144046
(3R)-3-amino-2,2-dimethyl-3-(2,3,4-trifluorophenyl)propan-1-ol
CID 131473038
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride
CID 171311959
(3S)-3-amino-3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 131513048

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol?
The IUPAC name of (3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol (CID 171251102) is (3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol is CC(C)(CO)[C@@H](N)c1cc(Cl)ccc1N.
What is the InChIKey of (3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol?
The InChIKey is PCIWMZGHEWFDKR-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-11(2,6-15)10(14)8-5-7(12)3-4-9(8)13/h3-5,10,15H,6,13-14H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol?
(3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol has a molecular weight of 228.72 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-amino-5-chlorophenyl)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 171251102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).