3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile

C11H13BrN2 — CID 93270606

IUPAC3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
SMILESCC[C@H](C)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C11H13BrN2/c1-3-8(2)14-11-5-4-9(7-13)6-10(11)12/h4-6,8,14H,3H2,1-2H3/t8-/m0/s1
InChIKeyDUFZNMKDADBDQT-QMMMGPOBSA-N
MW253.14 g/mol
LogP3.53
Rot. Bonds3

About 3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile

3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile (PubChem CID 93270606) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
PubChem CID93270606
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
SMILESCC[C@H](C)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C11H13BrN2/c1-3-8(2)14-11-5-4-9(7-13)6-10(11)12/h4-6,8,14H,3H2,1-2H3/t8-/m0/s1
InChIKeyDUFZNMKDADBDQT-QMMMGPOBSA-N
XLogP3.53
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 43786535
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CID 107789621
3-bromo-4-(1-phenylpropan-2-ylamino)benzonitrile
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3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93094061
3-bromo-4-(3-hydroxybutan-2-ylamino)benzonitrile
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(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
CID 122050341
5-(2-bromo-4-cyanoanilino)hexanoic acid
CID 82847009
ethyl 2-(2-bromo-4-cyanoanilino)propanoate
CID 82798391
2-(2-bromo-4-cyanoanilino)-3-methylbutanamide
CID 106345596
3-bromo-4-[1-(2-hydroxyphenyl)propylamino]benzonitrile
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3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile?
The IUPAC name of 3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile (CID 93270606) is 3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile is CC[C@H](C)Nc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile?
The InChIKey is DUFZNMKDADBDQT-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13BrN2/c1-3-8(2)14-11-5-4-9(7-13)6-10(11)12/h4-6,8,14H,3H2,1-2H3/t8-/m0/s1.
What are the key properties of 3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile?
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile has a molecular weight of 253.14 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile is sourced from PubChem (CID 93270606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).