N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine

C23H23N7 — CID 3742816

IUPACN,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine
SMILESc1ccc(CCCN(Cn2nnc3ccccc32)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C23H23N7/c1-2-9-19(10-3-1)11-8-16-28(17-29-22-14-6-4-12-20(22)24-26-29)18-30-23-15-7-5-13-21(23)25-27-30/h1-7,9-10,12-15H,8,11,16-18H2
InChIKeyYEJFQTHFWULKNU-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.73
Rot. Bonds8

About N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine

N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine (PubChem CID 3742816) has the molecular formula C23H23N7 and a molecular weight of 397.49 g/mol. Its IUPAC name is N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine.

Molecular Properties

Compound NameN,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine
PubChem CID3742816
Molecular FormulaC23H23N7
Molecular Weight397.49 g/mol
Exact Mass397.20
IUPAC NameN,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine
SMILESc1ccc(CCCN(Cn2nnc3ccccc32)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C23H23N7/c1-2-9-19(10-3-1)11-8-16-28(17-29-22-14-6-4-12-20(22)24-26-29)18-30-23-15-7-5-13-21(23)25-27-30/h1-7,9-10,12-15H,8,11,16-18H2
InChIKeyYEJFQTHFWULKNU-UHFFFAOYSA-N
XLogP3.73
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate
CID 118230372
2-[benzotriazol-1-ylmethyl(2-hydroxyethyl)amino]ethanol;ethane
CID 157371525
N-(benzotriazol-1-ylmethyl)-4-dodecyl-N-(4-dodecylphenyl)aniline
CID 155230047
N-(benzotriazol-1-ylmethyl)-N-benzylbenzamide
CID 3739588
1-(phenylmethoxymethyl)benzotriazole
CID 3697434
N-(benzotriazol-1-ylmethyl)-N-tert-butylaniline
CID 3575493
N-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide
CID 3775401
3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile
CID 3106035
N,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline
CID 118530723
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
2-(benzotriazol-1-yloxy)-N-benzyl-N-(2-phenylethyl)acetamide
CID 7668531
1-(2-methoxy-2-phenylethyl)benzotriazole
CID 3740185

Frequently Asked Questions

What is the IUPAC name of N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine?
The IUPAC name of N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine (CID 3742816) is N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine.
What is the SMILES notation for N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine?
The canonical SMILES for N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine is c1ccc(CCCN(Cn2nnc3ccccc32)Cn2nnc3ccccc32)cc1.
What is the InChIKey of N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine?
The InChIKey is YEJFQTHFWULKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7/c1-2-9-19(10-3-1)11-8-16-28(17-29-22-14-6-4-12-20(22)24-26-29)18-30-23-15-7-5-13-21(23)25-27-30/h1-7,9-10,12-15H,8,11,16-18H2.
What are the key properties of N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine?
N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine has a molecular weight of 397.49 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine is sourced from PubChem (CID 3742816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).