1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine

C14H19BrN4O2 — CID 79536589

IUPAC1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine
SMILESCOc1cc(Cn2nnc(N)c2C(C)C)c(OC)cc1Br
InChIInChI=1S/C14H19BrN4O2/c1-8(2)13-14(16)17-18-19(13)7-9-5-12(21-4)10(15)6-11(9)20-3/h5-6,8H,7,16H2,1-4H3
InChIKeyYKGZFZUAXASKGJ-UHFFFAOYSA-N
MW355.24 g/mol
LogP2.81
Rot. Bonds5

About 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine

1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine (PubChem CID 79536589) has the molecular formula C14H19BrN4O2 and a molecular weight of 355.24 g/mol. Its IUPAC name is 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine.

Molecular Properties

Compound Name1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine
PubChem CID79536589
Molecular FormulaC14H19BrN4O2
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC Name1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine
SMILESCOc1cc(Cn2nnc(N)c2C(C)C)c(OC)cc1Br
InChIInChI=1S/C14H19BrN4O2/c1-8(2)13-14(16)17-18-19(13)7-9-5-12(21-4)10(15)6-11(9)20-3/h5-6,8H,7,16H2,1-4H3
InChIKeyYKGZFZUAXASKGJ-UHFFFAOYSA-N
XLogP2.81
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(5-fluoro-2-methoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine
CID 79542848
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-yltriazol-4-amine
CID 79536330
1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 114419456
1-[(2-ethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine
CID 79542255
2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 116641699
(2S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide
CID 102602641
[(2R)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-yl]azanium
CID 25271630
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672717
1-bromo-4-(iodomethyl)-2,5-dimethoxybenzene
CID 64787018
2-(2,5-dibromo-4-methoxyphenoxy)propan-1-amine
CID 79415829
5-ethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]triazol-4-amine
CID 79542056
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine
CID 43249544

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine?
The IUPAC name of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine (CID 79536589) is 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine.
What is the SMILES notation for 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine?
The canonical SMILES for 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine is COc1cc(Cn2nnc(N)c2C(C)C)c(OC)cc1Br.
What is the InChIKey of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine?
The InChIKey is YKGZFZUAXASKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O2/c1-8(2)13-14(16)17-18-19(13)7-9-5-12(21-4)10(15)6-11(9)20-3/h5-6,8H,7,16H2,1-4H3.
What are the key properties of 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine?
1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine has a molecular weight of 355.24 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]-5-propan-2-yltriazol-4-amine is sourced from PubChem (CID 79536589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).