2-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-2-amine

C15H23NO — CID 117339402

IUPAC2-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-2-amine
SMILESCOc1cc2c(cc1C(C)(C)N)CCCCC2
InChIInChI=1S/C15H23NO/c1-15(2,16)13-9-11-7-5-4-6-8-12(11)10-14(13)17-3/h9-10H,4-8,16H2,1-3H3
InChIKeyQTRYTLNXUIFOKC-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.16
Rot. Bonds2

About 2-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-2-amine

2-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-2-amine (PubChem CID 117339402) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 2-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-2-amine.

Molecular Properties

Compound Name2-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-2-amine
PubChem CID117339402
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name2-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-2-amine
SMILESCOc1cc2c(cc1C(C)(C)N)CCCCC2
InChIInChI=1S/C15H23NO/c1-15(2,16)13-9-11-7-5-4-6-8-12(11)10-14(13)17-3/h9-10H,4-8,16H2,1-3H3
InChIKeyQTRYTLNXUIFOKC-UHFFFAOYSA-N
XLogP3.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-2-amine?
The IUPAC name of 2-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-2-amine (CID 117339402) is 2-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-2-amine.
What is the SMILES notation for 2-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-2-amine?
The canonical SMILES for 2-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-2-amine is COc1cc2c(cc1C(C)(C)N)CCCCC2.
What is the InChIKey of 2-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-2-amine?
The InChIKey is QTRYTLNXUIFOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-15(2,16)13-9-11-7-5-4-6-8-12(11)10-14(13)17-3/h9-10H,4-8,16H2,1-3H3.
What are the key properties of 2-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-2-amine?
2-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-2-amine has a molecular weight of 233.35 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-2-amine is sourced from PubChem (CID 117339402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).