3-butan-2-yl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine

C17H27N — CID 63514765

IUPAC3-butan-2-yl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
SMILESCCC(C)c1ccc2c(c1)C(N)CC(C)(C)CC2
InChIInChI=1S/C17H27N/c1-5-12(2)14-7-6-13-8-9-17(3,4)11-16(18)15(13)10-14/h6-7,10,12,16H,5,8-9,11,18H2,1-4H3
InChIKeyXMVRCLAWLFBLOC-UHFFFAOYSA-N
MW245.41 g/mol
LogP4.56
Rot. Bonds2

About 3-butan-2-yl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine

3-butan-2-yl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine (PubChem CID 63514765) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is 3-butan-2-yl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine.

Molecular Properties

Compound Name3-butan-2-yl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
PubChem CID63514765
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC Name3-butan-2-yl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
SMILESCCC(C)c1ccc2c(c1)C(N)CC(C)(C)CC2
InChIInChI=1S/C17H27N/c1-5-12(2)14-7-6-13-8-9-17(3,4)11-16(18)15(13)10-14/h6-7,10,12,16H,5,8-9,11,18H2,1-4H3
InChIKeyXMVRCLAWLFBLOC-UHFFFAOYSA-N
XLogP4.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
The IUPAC name of 3-butan-2-yl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine (CID 63514765) is 3-butan-2-yl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine.
What is the SMILES notation for 3-butan-2-yl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
The canonical SMILES for 3-butan-2-yl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine is CCC(C)c1ccc2c(c1)C(N)CC(C)(C)CC2.
What is the InChIKey of 3-butan-2-yl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
The InChIKey is XMVRCLAWLFBLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N/c1-5-12(2)14-7-6-13-8-9-17(3,4)11-16(18)15(13)10-14/h6-7,10,12,16H,5,8-9,11,18H2,1-4H3.
What are the key properties of 3-butan-2-yl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
3-butan-2-yl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine has a molecular weight of 245.41 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine is sourced from PubChem (CID 63514765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).