2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile

C14H19BrN2O — CID 112621679

IUPAC2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile
SMILESCCC(C#N)Oc1c(C)cc(Br)cc1CC(C)N
InChIInChI=1S/C14H19BrN2O/c1-4-13(8-16)18-14-9(2)5-12(15)7-11(14)6-10(3)17/h5,7,10,13H,4,6,17H2,1-3H3
InChIKeySBPNSMSBNXVCTL-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.33
Rot. Bonds5

About 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile

2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile (PubChem CID 112621679) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile.

Molecular Properties

Compound Name2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile
PubChem CID112621679
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile
SMILESCCC(C#N)Oc1c(C)cc(Br)cc1CC(C)N
InChIInChI=1S/C14H19BrN2O/c1-4-13(8-16)18-14-9(2)5-12(15)7-11(14)6-10(3)17/h5,7,10,13H,4,6,17H2,1-3H3
InChIKeySBPNSMSBNXVCTL-UHFFFAOYSA-N
XLogP3.33
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile
CID 112621686
2-(2-amino-4-bromo-6-methylphenoxy)butanenitrile
CID 79843434
1-[5-bromo-3-methyl-2-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 112621660
1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769
1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine
CID 112621689
1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
CID 106455680
2-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]propanenitrile
CID 112621566
1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine
CID 112621728
2-[2-(2-aminobutyl)-4-bromo-6-methylphenoxy]-N-methylpropanamide
CID 115962935
1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine
CID 115962897
1-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]propan-2-amine
CID 107051949
2-[2-(2-aminopropyl)-4-fluorophenoxy]butanenitrile
CID 107700813

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile?
The IUPAC name of 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile (CID 112621679) is 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile.
What is the SMILES notation for 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile?
The canonical SMILES for 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile is CCC(C#N)Oc1c(C)cc(Br)cc1CC(C)N.
What is the InChIKey of 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile?
The InChIKey is SBPNSMSBNXVCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-4-13(8-16)18-14-9(2)5-12(15)7-11(14)6-10(3)17/h5,7,10,13H,4,6,17H2,1-3H3.
What are the key properties of 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile?
2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile has a molecular weight of 311.22 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]butanenitrile is sourced from PubChem (CID 112621679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).