8-chloro-N-[(1-ethyltriazol-4-yl)methyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine

C16H21ClN4O — CID 136569856

IUPAC8-chloro-N-[(1-ethyltriazol-4-yl)methyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCCn1cc(CNC2CCCc3c(OC)ccc(Cl)c32)nn1
InChIInChI=1S/C16H21ClN4O/c1-3-21-10-11(19-20-21)9-18-14-6-4-5-12-15(22-2)8-7-13(17)16(12)14/h7-8,10,14,18H,3-6,9H2,1-2H3
InChIKeyQMXMSZLLICPYRW-UHFFFAOYSA-N
MW320.82 g/mol
LogP3.13
Rot. Bonds5

About 8-chloro-N-[(1-ethyltriazol-4-yl)methyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine

8-chloro-N-[(1-ethyltriazol-4-yl)methyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 136569856) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 8-chloro-N-[(1-ethyltriazol-4-yl)methyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name8-chloro-N-[(1-ethyltriazol-4-yl)methyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID136569856
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name8-chloro-N-[(1-ethyltriazol-4-yl)methyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCCn1cc(CNC2CCCc3c(OC)ccc(Cl)c32)nn1
InChIInChI=1S/C16H21ClN4O/c1-3-21-10-11(19-20-21)9-18-14-6-4-5-12-15(22-2)8-7-13(17)16(12)14/h7-8,10,14,18H,3-6,9H2,1-2H3
InChIKeyQMXMSZLLICPYRW-UHFFFAOYSA-N
XLogP3.13
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[(1-ethyltriazol-4-yl)methyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of 8-chloro-N-[(1-ethyltriazol-4-yl)methyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine (CID 136569856) is 8-chloro-N-[(1-ethyltriazol-4-yl)methyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for 8-chloro-N-[(1-ethyltriazol-4-yl)methyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for 8-chloro-N-[(1-ethyltriazol-4-yl)methyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine is CCn1cc(CNC2CCCc3c(OC)ccc(Cl)c32)nn1.
What is the InChIKey of 8-chloro-N-[(1-ethyltriazol-4-yl)methyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is QMXMSZLLICPYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-3-21-10-11(19-20-21)9-18-14-6-4-5-12-15(22-2)8-7-13(17)16(12)14/h7-8,10,14,18H,3-6,9H2,1-2H3.
What are the key properties of 8-chloro-N-[(1-ethyltriazol-4-yl)methyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine?
8-chloro-N-[(1-ethyltriazol-4-yl)methyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 320.82 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[(1-ethyltriazol-4-yl)methyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 136569856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).