(3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride

C11H14BrClN2O — CID 171260462

IUPAC(3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride
SMILESCCOc1ccc(Br)cc1[C@H](N)CC#N.Cl
InChIInChI=1S/C11H13BrN2O.ClH/c1-2-15-11-4-3-8(12)7-9(11)10(14)5-6-13;/h3-4,7,10H,2,5,14H2,1H3;1H/t10-;/m1./s1
InChIKeyNHWDLKBWZSSDHI-HNCPQSOCSA-N
MW305.60 g/mol
LogP3.18
Rot. Bonds4

About (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride

(3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride (PubChem CID 171260462) has the molecular formula C11H14BrClN2O and a molecular weight of 305.60 g/mol. Its IUPAC name is (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride
PubChem CID171260462
Molecular FormulaC11H14BrClN2O
Molecular Weight305.60 g/mol
Exact Mass304.00
IUPAC Name(3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride
SMILESCCOc1ccc(Br)cc1[C@H](N)CC#N.Cl
InChIInChI=1S/C11H13BrN2O.ClH/c1-2-15-11-4-3-8(12)7-9(11)10(14)5-6-13;/h3-4,7,10H,2,5,14H2,1H3;1H/t10-;/m1./s1
InChIKeyNHWDLKBWZSSDHI-HNCPQSOCSA-N
XLogP3.18
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(5-bromo-2-ethoxyphenyl)propan-1-amine;hydrochloride
CID 171226068
1-(5-bromo-2-ethoxyphenyl)propan-1-amine
CID 43243938
(2S)-2-amino-2-(5-bromo-2-ethoxyphenyl)acetonitrile
CID 131128388
(2R)-2-amino-2-(5-bromo-2-ethoxyphenyl)ethanol
CID 66515336
(3R)-3-amino-3-[5-bromo-2-(trifluoromethoxy)phenyl]propanenitrile;hydrochloride
CID 171260499
(3S)-3-amino-3-(4-bromo-2-methoxyphenyl)propanenitrile
CID 130749960
3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 53417383
(1S)-1-(5-bromo-2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine
CID 171226083
1-(5-bromo-2-ethoxyphenyl)-2-methylpropan-1-amine
CID 43243937
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171260571
(R)-(5-bromo-2-ethoxyphenyl)-cyclopropylmethanamine;hydrochloride
CID 171206516
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile
CID 130969387

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride?
The IUPAC name of (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride (CID 171260462) is (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride is CCOc1ccc(Br)cc1[C@H](N)CC#N.Cl.
What is the InChIKey of (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride?
The InChIKey is NHWDLKBWZSSDHI-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H13BrN2O.ClH/c1-2-15-11-4-3-8(12)7-9(11)10(14)5-6-13;/h3-4,7,10H,2,5,14H2,1H3;1H/t10-;/m1./s1.
What are the key properties of (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride?
(3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride has a molecular weight of 305.60 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(5-bromo-2-ethoxyphenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171260462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).