(1S)-1-(5,6-dimethoxybenzotriazol-2-yl)propan-1-amine

C11H16N4O2 — CID 70364748

IUPAC(1S)-1-(5,6-dimethoxybenzotriazol-2-yl)propan-1-amine
SMILESCC[C@@H](N)n1nc2cc(OC)c(OC)cc2n1
InChIInChI=1S/C11H16N4O2/c1-4-11(12)15-13-7-5-9(16-2)10(17-3)6-8(7)14-15/h5-6,11H,4,12H2,1-3H3/t11-/m0/s1
InChIKeyLHRKIFOVUPXQJG-NSHDSACASA-N
MW236.28 g/mol
LogP1.32
Rot. Bonds4

About (1S)-1-(5,6-dimethoxybenzotriazol-2-yl)propan-1-amine

(1S)-1-(5,6-dimethoxybenzotriazol-2-yl)propan-1-amine (PubChem CID 70364748) has the molecular formula C11H16N4O2 and a molecular weight of 236.28 g/mol. Its IUPAC name is (1S)-1-(5,6-dimethoxybenzotriazol-2-yl)propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(5,6-dimethoxybenzotriazol-2-yl)propan-1-amine
PubChem CID70364748
Molecular FormulaC11H16N4O2
Molecular Weight236.28 g/mol
Exact Mass236.13
IUPAC Name(1S)-1-(5,6-dimethoxybenzotriazol-2-yl)propan-1-amine
SMILESCC[C@@H](N)n1nc2cc(OC)c(OC)cc2n1
InChIInChI=1S/C11H16N4O2/c1-4-11(12)15-13-7-5-9(16-2)10(17-3)6-8(7)14-15/h5-6,11H,4,12H2,1-3H3/t11-/m0/s1
InChIKeyLHRKIFOVUPXQJG-NSHDSACASA-N
XLogP1.32
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine
CID 67865509
1-(1-ethyl-5,6-dimethoxybenzimidazol-2-yl)ethanamine
CID 74554180
1-[5,6-dimethoxy-1-(2-methylpropyl)benzimidazol-2-yl]propan-1-amine
CID 82025003
1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine
CID 84617088
(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 163203583
ethyl 3-amino-5,6-dimethoxyindazole-2-carboxylate
CID 54502475
1-(1-butyl-5,6-dimethoxybenzimidazol-2-yl)propan-1-amine
CID 82024996
3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
CID 82025004
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol
CID 171199776
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199777
1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
(R)-(4-ethoxy-3-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methanamine
CID 97288117

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5,6-dimethoxybenzotriazol-2-yl)propan-1-amine?
The IUPAC name of (1S)-1-(5,6-dimethoxybenzotriazol-2-yl)propan-1-amine (CID 70364748) is (1S)-1-(5,6-dimethoxybenzotriazol-2-yl)propan-1-amine.
What is the SMILES notation for (1S)-1-(5,6-dimethoxybenzotriazol-2-yl)propan-1-amine?
The canonical SMILES for (1S)-1-(5,6-dimethoxybenzotriazol-2-yl)propan-1-amine is CC[C@@H](N)n1nc2cc(OC)c(OC)cc2n1.
What is the InChIKey of (1S)-1-(5,6-dimethoxybenzotriazol-2-yl)propan-1-amine?
The InChIKey is LHRKIFOVUPXQJG-NSHDSACASA-N. The full InChI is InChI=1S/C11H16N4O2/c1-4-11(12)15-13-7-5-9(16-2)10(17-3)6-8(7)14-15/h5-6,11H,4,12H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-(5,6-dimethoxybenzotriazol-2-yl)propan-1-amine?
(1S)-1-(5,6-dimethoxybenzotriazol-2-yl)propan-1-amine has a molecular weight of 236.28 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5,6-dimethoxybenzotriazol-2-yl)propan-1-amine is sourced from PubChem (CID 70364748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).