N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine

C24H31NO — CID 3051299

IUPACN-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine
SMILESCC(C)N(COCc1c2c(cc3c1CCC3)CCC2)Cc1ccccc1
InChIInChI=1S/C24H31NO/c1-18(2)25(15-19-8-4-3-5-9-19)17-26-16-24-22-12-6-10-20(22)14-21-11-7-13-23(21)24/h3-5,8-9,14,18H,6-7,10-13,15-17H2,1-2H3
InChIKeyPUUDOVQMIZVEOH-UHFFFAOYSA-N
MW349.52 g/mol
LogP5.05
Rot. Bonds7

About N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine

N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine (PubChem CID 3051299) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine.

Molecular Properties

Compound NameN-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine
PubChem CID3051299
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC NameN-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine
SMILESCC(C)N(COCc1c2c(cc3c1CCC3)CCC2)Cc1ccccc1
InChIInChI=1S/C24H31NO/c1-18(2)25(15-19-8-4-3-5-9-19)17-26-16-24-22-12-6-10-20(22)14-21-11-7-13-23(21)24/h3-5,8-9,14,18H,6-7,10-13,15-17H2,1-2H3
InChIKeyPUUDOVQMIZVEOH-UHFFFAOYSA-N
XLogP5.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine?
The IUPAC name of N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine (CID 3051299) is N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine.
What is the SMILES notation for N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine?
The canonical SMILES for N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine is CC(C)N(COCc1c2c(cc3c1CCC3)CCC2)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine?
The InChIKey is PUUDOVQMIZVEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO/c1-18(2)25(15-19-8-4-3-5-9-19)17-26-16-24-22-12-6-10-20(22)14-21-11-7-13-23(21)24/h3-5,8-9,14,18H,6-7,10-13,15-17H2,1-2H3.
What are the key properties of N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine?
N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine has a molecular weight of 349.52 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxymethyl)propan-2-amine is sourced from PubChem (CID 3051299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).