(1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine

C17H20N4O2 — CID 67865509

IUPAC(1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccc(-n2nc3cc(OC)c(OC)cc3n2)cc1
InChIInChI=1S/C17H20N4O2/c1-4-13(18)11-5-7-12(8-6-11)21-19-14-9-16(22-2)17(23-3)10-15(14)20-21/h5-10,13H,4,18H2,1-3H3/t13-/m0/s1
InChIKeyAONMLAQQIQPISS-ZDUSSCGKSA-N
MW312.37 g/mol
LogP2.85
Rot. Bonds5

About (1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine

(1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine (PubChem CID 67865509) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine
PubChem CID67865509
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccc(-n2nc3cc(OC)c(OC)cc3n2)cc1
InChIInChI=1S/C17H20N4O2/c1-4-13(18)11-5-7-12(8-6-11)21-19-14-9-16(22-2)17(23-3)10-15(14)20-21/h5-10,13H,4,18H2,1-3H3/t13-/m0/s1
InChIKeyAONMLAQQIQPISS-ZDUSSCGKSA-N
XLogP2.85
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 22669212
1-[4-(3,4-dimethoxyphenyl)phenyl]propan-1-amine
CID 61026046
(1S)-1-(5,6-dimethoxybenzotriazol-2-yl)propan-1-amine
CID 70364748
(1R)-1-(4-ethoxy-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 171212219
4-[(1R)-1-aminopropyl]-2-methoxyphenol;hydrochloride
CID 171203078
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol
CID 171199776
1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116
1-(3-tert-butyl-4-methoxyphenyl)propan-1-amine
CID 82048896
4-[(1R)-1-aminopropyl]-2,6-dimethoxyphenol;hydrochloride
CID 171199777
1-[4-(3-methoxyphenyl)phenyl]propan-1-amine
CID 54911575
propan-2-yl 4-(5-amino-6-methoxybenzotriazol-2-yl)benzoate
CID 91676255

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine?
The IUPAC name of (1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine (CID 67865509) is (1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine.
What is the SMILES notation for (1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine?
The canonical SMILES for (1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine is CC[C@H](N)c1ccc(-n2nc3cc(OC)c(OC)cc3n2)cc1.
What is the InChIKey of (1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine?
The InChIKey is AONMLAQQIQPISS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-4-13(18)11-5-7-12(8-6-11)21-19-14-9-16(22-2)17(23-3)10-15(14)20-21/h5-10,13H,4,18H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine?
(1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine has a molecular weight of 312.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]propan-1-amine is sourced from PubChem (CID 67865509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).