1-(2H-benzotriazol-5-yl)-N-[(2,2-dimethyl-3,4-dihydro-1H-quinolin-7-yl)methyl]ethenamine

C20H23N5 — CID 145471970

IUPAC1-(2H-benzotriazol-5-yl)-N-[(2,2-dimethyl-3,4-dihydro-1H-quinolin-7-yl)methyl]ethenamine
SMILESC=C(NCc1ccc2c(c1)NC(C)(C)CC2)c1ccc2n[nH]nc2c1
InChIInChI=1S/C20H23N5/c1-13(16-6-7-17-19(11-16)24-25-23-17)21-12-14-4-5-15-8-9-20(2,3)22-18(15)10-14/h4-7,10-11,21-22H,1,8-9,12H2,2-3H3,(H,23,24,25)
InChIKeyZUNMUHUAYULPFN-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.86
Rot. Bonds4

About 1-(2H-benzotriazol-5-yl)-N-[(2,2-dimethyl-3,4-dihydro-1H-quinolin-7-yl)methyl]ethenamine

1-(2H-benzotriazol-5-yl)-N-[(2,2-dimethyl-3,4-dihydro-1H-quinolin-7-yl)methyl]ethenamine (PubChem CID 145471970) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-(2H-benzotriazol-5-yl)-N-[(2,2-dimethyl-3,4-dihydro-1H-quinolin-7-yl)methyl]ethenamine.

Molecular Properties

Compound Name1-(2H-benzotriazol-5-yl)-N-[(2,2-dimethyl-3,4-dihydro-1H-quinolin-7-yl)methyl]ethenamine
PubChem CID145471970
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name1-(2H-benzotriazol-5-yl)-N-[(2,2-dimethyl-3,4-dihydro-1H-quinolin-7-yl)methyl]ethenamine
SMILESC=C(NCc1ccc2c(c1)NC(C)(C)CC2)c1ccc2n[nH]nc2c1
InChIInChI=1S/C20H23N5/c1-13(16-6-7-17-19(11-16)24-25-23-17)21-12-14-4-5-15-8-9-20(2,3)22-18(15)10-14/h4-7,10-11,21-22H,1,8-9,12H2,2-3H3,(H,23,24,25)
InChIKeyZUNMUHUAYULPFN-UHFFFAOYSA-N
XLogP3.86
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2H-benzotriazol-5-yl)-N-[(2,2-dimethyl-3,4-dihydro-1H-quinolin-7-yl)methyl]ethenamine?
The IUPAC name of 1-(2H-benzotriazol-5-yl)-N-[(2,2-dimethyl-3,4-dihydro-1H-quinolin-7-yl)methyl]ethenamine (CID 145471970) is 1-(2H-benzotriazol-5-yl)-N-[(2,2-dimethyl-3,4-dihydro-1H-quinolin-7-yl)methyl]ethenamine.
What is the SMILES notation for 1-(2H-benzotriazol-5-yl)-N-[(2,2-dimethyl-3,4-dihydro-1H-quinolin-7-yl)methyl]ethenamine?
The canonical SMILES for 1-(2H-benzotriazol-5-yl)-N-[(2,2-dimethyl-3,4-dihydro-1H-quinolin-7-yl)methyl]ethenamine is C=C(NCc1ccc2c(c1)NC(C)(C)CC2)c1ccc2n[nH]nc2c1.
What is the InChIKey of 1-(2H-benzotriazol-5-yl)-N-[(2,2-dimethyl-3,4-dihydro-1H-quinolin-7-yl)methyl]ethenamine?
The InChIKey is ZUNMUHUAYULPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5/c1-13(16-6-7-17-19(11-16)24-25-23-17)21-12-14-4-5-15-8-9-20(2,3)22-18(15)10-14/h4-7,10-11,21-22H,1,8-9,12H2,2-3H3,(H,23,24,25).
What are the key properties of 1-(2H-benzotriazol-5-yl)-N-[(2,2-dimethyl-3,4-dihydro-1H-quinolin-7-yl)methyl]ethenamine?
1-(2H-benzotriazol-5-yl)-N-[(2,2-dimethyl-3,4-dihydro-1H-quinolin-7-yl)methyl]ethenamine has a molecular weight of 333.44 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-benzotriazol-5-yl)-N-[(2,2-dimethyl-3,4-dihydro-1H-quinolin-7-yl)methyl]ethenamine is sourced from PubChem (CID 145471970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).