N-(benzotriazol-1-ylmethyl)-4-(pyridin-4-ylmethyl)aniline

C19H17N5 — CID 21233477

IUPACN-(benzotriazol-1-ylmethyl)-4-(pyridin-4-ylmethyl)aniline
SMILESc1ccc2c(c1)nnn2CNc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C19H17N5/c1-2-4-19-18(3-1)22-23-24(19)14-21-17-7-5-15(6-8-17)13-16-9-11-20-12-10-16/h1-12,21H,13-14H2
InChIKeyJSOKFYDAEPVULN-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.49
Rot. Bonds5

About N-(benzotriazol-1-ylmethyl)-4-(pyridin-4-ylmethyl)aniline

N-(benzotriazol-1-ylmethyl)-4-(pyridin-4-ylmethyl)aniline (PubChem CID 21233477) has the molecular formula C19H17N5 and a molecular weight of 315.38 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-4-(pyridin-4-ylmethyl)aniline.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-4-(pyridin-4-ylmethyl)aniline
PubChem CID21233477
Molecular FormulaC19H17N5
Molecular Weight315.38 g/mol
Exact Mass315.15
IUPAC NameN-(benzotriazol-1-ylmethyl)-4-(pyridin-4-ylmethyl)aniline
SMILESc1ccc2c(c1)nnn2CNc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C19H17N5/c1-2-4-19-18(3-1)22-23-24(19)14-21-17-7-5-15(6-8-17)13-16-9-11-20-12-10-16/h1-12,21H,13-14H2
InChIKeyJSOKFYDAEPVULN-UHFFFAOYSA-N
XLogP3.49
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(benzotriazol-1-ylmethyl)pyrimidin-2-amine
CID 3696751
2-N,6-N-bis(benzotriazol-1-ylmethyl)pyridine-2,6-diamine
CID 1240078
4-(benzotriazol-1-ylmethyl)-N-pyridin-4-ylbenzamide
CID 27700431
[4-(benzotriazol-1-ylmethylamino)phenyl]-piperidin-1-ylmethanone
CID 12669213
N-[2-(benzotriazol-1-yl)ethyl]-4-fluoroaniline
CID 55087842
N-[4-(pyridin-4-ylmethyl)phenyl]tetrazolo[1,5-a]quinoxalin-4-amine
CID 166319969
1-(benzotriazol-1-yl)-N-methoxymethanamine
CID 130251887
2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 4004517
1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
N-(benzotriazol-1-ylmethyl)-4-methylpiperazin-1-amine
CID 170856759
N-(benzotriazol-1-ylmethyl)undecan-1-amine
CID 87833525
N-(benzotriazol-1-ylmethyl)-2-methoxyaniline
CID 708613

Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-4-(pyridin-4-ylmethyl)aniline?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-4-(pyridin-4-ylmethyl)aniline (CID 21233477) is N-(benzotriazol-1-ylmethyl)-4-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-4-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-4-(pyridin-4-ylmethyl)aniline is c1ccc2c(c1)nnn2CNc1ccc(Cc2ccncc2)cc1.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-4-(pyridin-4-ylmethyl)aniline?
The InChIKey is JSOKFYDAEPVULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5/c1-2-4-19-18(3-1)22-23-24(19)14-21-17-7-5-15(6-8-17)13-16-9-11-20-12-10-16/h1-12,21H,13-14H2.
What are the key properties of N-(benzotriazol-1-ylmethyl)-4-(pyridin-4-ylmethyl)aniline?
N-(benzotriazol-1-ylmethyl)-4-(pyridin-4-ylmethyl)aniline has a molecular weight of 315.38 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-4-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 21233477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).