5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile

C14H18BrN3 — CID 82707999

IUPAC5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
SMILESCC(CC1CCCN1)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C14H18BrN3/c1-10(7-13-3-2-6-17-13)18-14-5-4-12(15)8-11(14)9-16/h4-5,8,10,13,17-18H,2-3,6-7H2,1H3
InChIKeyQACVWDQNHKPYGQ-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.26
Rot. Bonds4

About 5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile

5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile (PubChem CID 82707999) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
PubChem CID82707999
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
SMILESCC(CC1CCCN1)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C14H18BrN3/c1-10(7-13-3-2-6-17-13)18-14-5-4-12(15)8-11(14)9-16/h4-5,8,10,13,17-18H,2-3,6-7H2,1H3
InChIKeyQACVWDQNHKPYGQ-UHFFFAOYSA-N
XLogP3.26
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-ethyl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 81292262
4-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)-2-(trifluoromethyl)aniline
CID 79541571
4-bromo-2-fluoro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79549522
4-(1-pyrrolidin-2-ylpropan-2-ylamino)benzene-1,2-dicarbonitrile
CID 107788363
4-bromo-2-nitro-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79538410
2-bromo-4-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540045
2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
CID 79541140
3-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540116
2-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540004
2-bromo-5-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 107633006
2,4,6-tribromo-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79541024
N-[1-(azepan-2-yl)propan-2-yl]-2-bromo-4-methylaniline
CID 79552971

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile?
The IUPAC name of 5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile (CID 82707999) is 5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile.
What is the SMILES notation for 5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile?
The canonical SMILES for 5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile is CC(CC1CCCN1)Nc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile?
The InChIKey is QACVWDQNHKPYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10(7-13-3-2-6-17-13)18-14-5-4-12(15)8-11(14)9-16/h4-5,8,10,13,17-18H,2-3,6-7H2,1H3.
What are the key properties of 5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile?
5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile has a molecular weight of 308.22 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile is sourced from PubChem (CID 82707999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).