3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile

C15H17BrN2 — CID 102816537

IUPAC3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile
SMILESN#Cc1cc(Br)cc(N(CC2CC2)CC2CC2)c1
InChIInChI=1S/C15H17BrN2/c16-14-5-13(8-17)6-15(7-14)18(9-11-1-2-11)10-12-3-4-12/h5-7,11-12H,1-4,9-10H2
InChIKeyCIQRSPCMWHRHND-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.95
Rot. Bonds5

About 3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile

3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile (PubChem CID 102816537) has the molecular formula C15H17BrN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile.

Molecular Properties

Compound Name3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile
PubChem CID102816537
Molecular FormulaC15H17BrN2
Molecular Weight305.22 g/mol
Exact Mass304.06
IUPAC Name3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile
SMILESN#Cc1cc(Br)cc(N(CC2CC2)CC2CC2)c1
InChIInChI=1S/C15H17BrN2/c16-14-5-13(8-17)6-15(7-14)18(9-11-1-2-11)10-12-3-4-12/h5-7,11-12H,1-4,9-10H2
InChIKeyCIQRSPCMWHRHND-UHFFFAOYSA-N
XLogP3.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 59541072
3-Bromo-5-(methylamino)benzonitrile hydrochloride
CID 165751426
3-[(4-Bromophenyl)methyl-methylamino]benzonitrile
CID 61687961
3-Bromo-5-(methylamino)benzonitrile
CID 69032786
3-[(5-Bromo-2-fluorophenyl)methyl-methylamino]benzonitrile
CID 47454091
3-[(3-Bromo-4-fluorophenyl)methyl-methylamino]benzonitrile
CID 61687475
4-[3-Bromo-5-(trifluoromethyl)anilino]butanenitrile
CID 65489832
5-[3-Bromo-5-(trifluoromethyl)anilino]pentanenitrile
CID 65491022
2-[1-[[3-Bromo-5-(trifluoromethyl)anilino]methyl]cyclopropyl]acetonitrile
CID 65495854
3-[(3-Bromo-5-fluorophenyl)methyl-methylamino]benzonitrile
CID 79709925
3-(aminomethyl)-5-bromo-N-cyclopropyl-N-(2,2,2-trifluoroethyl)aniline
CID 102813794
3-Bromo-5-(2,2,2-trifluoroethylamino)benzonitrile
CID 102815166

Frequently Asked Questions

What is the IUPAC name of 3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile?
The IUPAC name of 3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile (CID 102816537) is 3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile.
What is the SMILES notation for 3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile?
The canonical SMILES for 3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile is N#Cc1cc(Br)cc(N(CC2CC2)CC2CC2)c1.
What is the InChIKey of 3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile?
The InChIKey is CIQRSPCMWHRHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2/c16-14-5-13(8-17)6-15(7-14)18(9-11-1-2-11)10-12-3-4-12/h5-7,11-12H,1-4,9-10H2.
What are the key properties of 3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile?
3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile has a molecular weight of 305.22 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile is sourced from PubChem (CID 102816537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).