(1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol

C13H20BrNO — CID 171237726

IUPAC(1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)[C@H](N)C[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO/c1-13(2,3)12(15)8-11(16)9-4-6-10(14)7-5-9/h4-7,11-12,16H,8,15H2,1-3H3/t11-,12-/m1/s1
InChIKeyMSABVEMICDZILA-VXGBXAGGSA-N
MW286.21 g/mol
LogP3.25
Rot. Bonds3

About (1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol

(1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol (PubChem CID 171237726) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is (1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name(1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol
PubChem CID171237726
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name(1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)[C@H](N)C[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO/c1-13(2,3)12(15)8-11(16)9-4-6-10(14)7-5-9/h4-7,11-12,16H,8,15H2,1-3H3/t11-,12-/m1/s1
InChIKeyMSABVEMICDZILA-VXGBXAGGSA-N
XLogP3.25
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3S)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237115
(1S,3S)-3-amino-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-1-ol;hydrochloride
CID 171237125
(1R,3R)-3-amino-4,4-dimethyl-1-(4-methylphenyl)pentan-1-ol;hydrochloride
CID 171237757
(1S,3S)-3-amino-1-(4-fluorophenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237039
(1S,3R)-3-amino-1-(3,4-dichlorophenyl)-4,4-dimethylpentan-1-ol
CID 171237440
(1S,3S)-3-amino-1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237077
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237411
1-(4-bromophenyl)-4,4-dimethylpentan-1-ol
CID 62608151
(1S,3R)-3-amino-1-(4-tert-butylphenyl)-4,4,4-trifluorobutan-1-ol
CID 171237596
3-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]phenol;hydrochloride
CID 171237097
5-[(1R,3R)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2-methoxyphenol;hydrochloride
CID 171237715
5-[(1S,3S)-3-amino-1-hydroxy-4,4-dimethylpentyl]-2-methoxyphenol;hydrochloride
CID 171237103

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol?
The IUPAC name of (1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol (CID 171237726) is (1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for (1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol?
The canonical SMILES for (1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol is CC(C)(C)[C@H](N)C[C@@H](O)c1ccc(Br)cc1.
What is the InChIKey of (1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol?
The InChIKey is MSABVEMICDZILA-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-13(2,3)12(15)8-11(16)9-4-6-10(14)7-5-9/h4-7,11-12,16H,8,15H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of (1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol?
(1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol has a molecular weight of 286.21 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-amino-1-(4-bromophenyl)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 171237726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).