1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C14H20ClNO2 — CID 62942783

IUPAC1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCOc1cc(Cl)c2c(c1OC)C(N)CC(C)CC2
InChIInChI=1S/C14H20ClNO2/c1-8-4-5-9-10(15)7-12(17-2)14(18-3)13(9)11(16)6-8/h7-8,11H,4-6,16H2,1-3H3
InChIKeyYNBNZAYUBHXUSF-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.33
Rot. Bonds2

About 1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 62942783) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID62942783
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCOc1cc(Cl)c2c(c1OC)C(N)CC(C)CC2
InChIInChI=1S/C14H20ClNO2/c1-8-4-5-9-10(15)7-12(17-2)14(18-3)13(9)11(16)6-8/h7-8,11H,4-6,16H2,1-3H3
InChIKeyYNBNZAYUBHXUSF-UHFFFAOYSA-N
XLogP3.33
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 62942783) is 1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is COc1cc(Cl)c2c(c1OC)C(N)CC(C)CC2.
What is the InChIKey of 1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is YNBNZAYUBHXUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-8-4-5-9-10(15)7-12(17-2)14(18-3)13(9)11(16)6-8/h7-8,11H,4-6,16H2,1-3H3.
What are the key properties of 1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 269.77 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,4-dimethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 62942783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).