benzotriazol-1-yl-bis(4-octylphenyl)methanamine

C35H48N4 — CID 155230048

IUPACbenzotriazol-1-yl-bis(4-octylphenyl)methanamine
SMILESCCCCCCCCc1ccc(C(N)(c2ccc(CCCCCCCC)cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C35H48N4/c1-3-5-7-9-11-13-17-29-21-25-31(26-22-29)35(36,39-34-20-16-15-19-33(34)37-38-39)32-27-23-30(24-28-32)18-14-12-10-8-6-4-2/h15-16,19-28H,3-14,17-18,36H2,1-2H3
InChIKeyOPXCXJUVQRPYKL-UHFFFAOYSA-N
MW524.80 g/mol
LogP8.95
Rot. Bonds17

About benzotriazol-1-yl-bis(4-octylphenyl)methanamine

benzotriazol-1-yl-bis(4-octylphenyl)methanamine (PubChem CID 155230048) has the molecular formula C35H48N4 and a molecular weight of 524.80 g/mol. Its IUPAC name is benzotriazol-1-yl-bis(4-octylphenyl)methanamine.

Molecular Properties

Compound Namebenzotriazol-1-yl-bis(4-octylphenyl)methanamine
PubChem CID155230048
Molecular FormulaC35H48N4
Molecular Weight524.80 g/mol
Exact Mass524.39
IUPAC Namebenzotriazol-1-yl-bis(4-octylphenyl)methanamine
SMILESCCCCCCCCc1ccc(C(N)(c2ccc(CCCCCCCC)cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C35H48N4/c1-3-5-7-9-11-13-17-29-21-25-31(26-22-29)35(36,39-34-20-16-15-19-33(34)37-38-39)32-27-23-30(24-28-32)18-14-12-10-8-6-4-2/h15-16,19-28H,3-14,17-18,36H2,1-2H3
InChIKeyOPXCXJUVQRPYKL-UHFFFAOYSA-N
XLogP8.95
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.80
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(benzotriazol-1-ylmethyl)-4-dodecyl-N-(4-dodecylphenyl)aniline
CID 155230047
1-(8-ethenylpentadecan-8-yl)benzotriazole
CID 5197931
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-tridecylbenzotriazole
CID 21059042
1-tert-butyl-4-undecylbenzene
CID 162402478
silver 1-octylbenzotriazole
CID 19818350
1-(1-chlorododecyl)benzotriazole
CID 4561404
2-[2-(benzotriazol-1-yl)decan-2-yl]-1,3-benzoxazole
CID 3709135
pentanonacontylbenzene
CID 165359347
octacosylbenzene
CID 14228596
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-bis(4-octylphenyl)methanamine?
The IUPAC name of benzotriazol-1-yl-bis(4-octylphenyl)methanamine (CID 155230048) is benzotriazol-1-yl-bis(4-octylphenyl)methanamine.
What is the SMILES notation for benzotriazol-1-yl-bis(4-octylphenyl)methanamine?
The canonical SMILES for benzotriazol-1-yl-bis(4-octylphenyl)methanamine is CCCCCCCCc1ccc(C(N)(c2ccc(CCCCCCCC)cc2)n2nnc3ccccc32)cc1.
What is the InChIKey of benzotriazol-1-yl-bis(4-octylphenyl)methanamine?
The InChIKey is OPXCXJUVQRPYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N4/c1-3-5-7-9-11-13-17-29-21-25-31(26-22-29)35(36,39-34-20-16-15-19-33(34)37-38-39)32-27-23-30(24-28-32)18-14-12-10-8-6-4-2/h15-16,19-28H,3-14,17-18,36H2,1-2H3.
What are the key properties of benzotriazol-1-yl-bis(4-octylphenyl)methanamine?
benzotriazol-1-yl-bis(4-octylphenyl)methanamine has a molecular weight of 524.80 g/mol, XLogP of 8.95, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-bis(4-octylphenyl)methanamine is sourced from PubChem (CID 155230048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).