N,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine

C19H33N — CID 22758152

IUPACN,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine
SMILESCCC(C1CCCC(C)C2=C1CC=CC2)N(CC)CC
InChIInChI=1S/C19H33N/c1-5-19(20(6-2)7-3)18-14-10-11-15(4)16-12-8-9-13-17(16)18/h8-9,15,18-19H,5-7,10-14H2,1-4H3
InChIKeyROGVLRSYJRGDQX-UHFFFAOYSA-N
MW275.48 g/mol
LogP5.19
Rot. Bonds5

About N,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine

N,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine (PubChem CID 22758152) has the molecular formula C19H33N and a molecular weight of 275.48 g/mol. Its IUPAC name is N,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine
PubChem CID22758152
Molecular FormulaC19H33N
Molecular Weight275.48 g/mol
Exact Mass275.26
IUPAC NameN,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine
SMILESCCC(C1CCCC(C)C2=C1CC=CC2)N(CC)CC
InChIInChI=1S/C19H33N/c1-5-19(20(6-2)7-3)18-14-10-11-15(4)16-12-8-9-13-17(16)18/h8-9,15,18-19H,5-7,10-14H2,1-4H3
InChIKeyROGVLRSYJRGDQX-UHFFFAOYSA-N
XLogP5.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine?
The IUPAC name of N,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine (CID 22758152) is N,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine.
What is the SMILES notation for N,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine?
The canonical SMILES for N,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine is CCC(C1CCCC(C)C2=C1CC=CC2)N(CC)CC.
What is the InChIKey of N,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine?
The InChIKey is ROGVLRSYJRGDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N/c1-5-19(20(6-2)7-3)18-14-10-11-15(4)16-12-8-9-13-17(16)18/h8-9,15,18-19H,5-7,10-14H2,1-4H3.
What are the key properties of N,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine?
N,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine has a molecular weight of 275.48 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-(9-methyl-4,5,6,7,8,9-hexahydro-1H-benzo[7]annulen-5-yl)propan-1-amine is sourced from PubChem (CID 22758152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).