3-[(5,6-dimethoxybenzotriazol-1-yl)methyl]pentan-3-amine

C14H22N4O2 — CID 82147778

IUPAC3-[(5,6-dimethoxybenzotriazol-1-yl)methyl]pentan-3-amine
SMILESCCC(N)(CC)Cn1nnc2cc(OC)c(OC)cc21
InChIInChI=1S/C14H22N4O2/c1-5-14(15,6-2)9-18-11-8-13(20-4)12(19-3)7-10(11)16-17-18/h7-8H,5-6,9,15H2,1-4H3
InChIKeyPCYNLQUZZXAJTL-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.97
Rot. Bonds6

About 3-[(5,6-dimethoxybenzotriazol-1-yl)methyl]pentan-3-amine

3-[(5,6-dimethoxybenzotriazol-1-yl)methyl]pentan-3-amine (PubChem CID 82147778) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[(5,6-dimethoxybenzotriazol-1-yl)methyl]pentan-3-amine.

Molecular Properties

Compound Name3-[(5,6-dimethoxybenzotriazol-1-yl)methyl]pentan-3-amine
PubChem CID82147778
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name3-[(5,6-dimethoxybenzotriazol-1-yl)methyl]pentan-3-amine
SMILESCCC(N)(CC)Cn1nnc2cc(OC)c(OC)cc21
InChIInChI=1S/C14H22N4O2/c1-5-14(15,6-2)9-18-11-8-13(20-4)12(19-3)7-10(11)16-17-18/h7-8H,5-6,9,15H2,1-4H3
InChIKeyPCYNLQUZZXAJTL-UHFFFAOYSA-N
XLogP1.97
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethoxybenzotriazol-1-yl)methyl]pentan-3-amine?
The IUPAC name of 3-[(5,6-dimethoxybenzotriazol-1-yl)methyl]pentan-3-amine (CID 82147778) is 3-[(5,6-dimethoxybenzotriazol-1-yl)methyl]pentan-3-amine.
What is the SMILES notation for 3-[(5,6-dimethoxybenzotriazol-1-yl)methyl]pentan-3-amine?
The canonical SMILES for 3-[(5,6-dimethoxybenzotriazol-1-yl)methyl]pentan-3-amine is CCC(N)(CC)Cn1nnc2cc(OC)c(OC)cc21.
What is the InChIKey of 3-[(5,6-dimethoxybenzotriazol-1-yl)methyl]pentan-3-amine?
The InChIKey is PCYNLQUZZXAJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-5-14(15,6-2)9-18-11-8-13(20-4)12(19-3)7-10(11)16-17-18/h7-8H,5-6,9,15H2,1-4H3.
What are the key properties of 3-[(5,6-dimethoxybenzotriazol-1-yl)methyl]pentan-3-amine?
3-[(5,6-dimethoxybenzotriazol-1-yl)methyl]pentan-3-amine has a molecular weight of 278.36 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethoxybenzotriazol-1-yl)methyl]pentan-3-amine is sourced from PubChem (CID 82147778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).