N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine

C22H33NO2 — CID 167985256

IUPACN-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
SMILESc1ccc2c(c1)CCC(NCCC1CCC3(CCOCC3)CO1)CC2
InChIInChI=1S/C22H33NO2/c1-2-4-19-6-8-20(7-5-18(19)3-1)23-14-10-21-9-11-22(17-25-21)12-15-24-16-13-22/h1-4,20-21,23H,5-17H2
InChIKeyVNBFKRSSKXPGQH-UHFFFAOYSA-N
MW343.51 g/mol
LogP3.89
Rot. Bonds4

About N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine

N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine (PubChem CID 167985256) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine.

Molecular Properties

Compound NameN-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
PubChem CID167985256
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC NameN-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
SMILESc1ccc2c(c1)CCC(NCCC1CCC3(CCOCC3)CO1)CC2
InChIInChI=1S/C22H33NO2/c1-2-4-19-6-8-20(7-5-18(19)3-1)23-14-10-21-9-11-22(17-25-21)12-15-24-16-13-22/h1-4,20-21,23H,5-17H2
InChIKeyVNBFKRSSKXPGQH-UHFFFAOYSA-N
XLogP3.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 97322922
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2,6-diisopropyl-N-phenethyltetrahydro-2H-pyran-4-amine hydrochloride
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Niosh/DE8384900
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(4R)-N-[2-[1-(4-fluorophenyl)cyclohexyl]ethyl]-2,2-dimethyloxan-4-amine
CID 39339102
N-(2-(1-(4-fluorophenyl)cyclohexyl)ethyl)-2,2-dimethyltetrahydro-2H-pyran-4-amine
CID 42654769
N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propyloxan-4-amine
CID 80298943
2-ethyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]oxan-4-amine
CID 80299437
N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propan-2-yloxan-4-amine
CID 80301714
N-[2-(4-fluoro-2-methylphenyl)ethyl]-2,6-dimethyloxan-4-amine
CID 81851607
N-ethyl-1-(4-fluoro-2-methylphenyl)-4-(oxan-2-yl)butan-2-amine
CID 105050949

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
The IUPAC name of N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine (CID 167985256) is N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine.
What is the SMILES notation for N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
The canonical SMILES for N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine is c1ccc2c(c1)CCC(NCCC1CCC3(CCOCC3)CO1)CC2.
What is the InChIKey of N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
The InChIKey is VNBFKRSSKXPGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2/c1-2-4-19-6-8-20(7-5-18(19)3-1)23-14-10-21-9-11-22(17-25-21)12-15-24-16-13-22/h1-4,20-21,23H,5-17H2.
What are the key properties of N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine?
N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine has a molecular weight of 343.51 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,9-dioxaspiro[5.5]undecan-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine is sourced from PubChem (CID 167985256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).