3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile

C15H21BrN2 — CID 102815675

IUPAC3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile
SMILESCC(C)CCCC(C)Nc1cc(Br)cc(C#N)c1
InChIInChI=1S/C15H21BrN2/c1-11(2)5-4-6-12(3)18-15-8-13(10-17)7-14(16)9-15/h7-9,11-12,18H,4-6H2,1-3H3
InChIKeyQRGYYMIVLVUJPZ-UHFFFAOYSA-N
MW309.25 g/mol
LogP4.95
Rot. Bonds6

About 3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile

3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile (PubChem CID 102815675) has the molecular formula C15H21BrN2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile
PubChem CID102815675
Molecular FormulaC15H21BrN2
Molecular Weight309.25 g/mol
Exact Mass308.09
IUPAC Name3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile
SMILESCC(C)CCCC(C)Nc1cc(Br)cc(C#N)c1
InChIInChI=1S/C15H21BrN2/c1-11(2)5-4-6-12(3)18-15-8-13(10-17)7-14(16)9-15/h7-9,11-12,18H,4-6H2,1-3H3
InChIKeyQRGYYMIVLVUJPZ-UHFFFAOYSA-N
XLogP4.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile?
The IUPAC name of 3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile (CID 102815675) is 3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile?
The canonical SMILES for 3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile is CC(C)CCCC(C)Nc1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile?
The InChIKey is QRGYYMIVLVUJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2/c1-11(2)5-4-6-12(3)18-15-8-13(10-17)7-14(16)9-15/h7-9,11-12,18H,4-6H2,1-3H3.
What are the key properties of 3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile?
3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile has a molecular weight of 309.25 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile is sourced from PubChem (CID 102815675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).