N,N-dimethyl-3-(1-pentyl-3H-2-benzofuran-1-yl)propan-1-amine

C18H29NO — CID 70410912

IUPACN,N-dimethyl-3-(1-pentyl-3H-2-benzofuran-1-yl)propan-1-amine
SMILESCCCCCC1(CCCN(C)C)OCc2ccccc21
InChIInChI=1S/C18H29NO/c1-4-5-8-12-18(13-9-14-19(2)3)17-11-7-6-10-16(17)15-20-18/h6-7,10-11H,4-5,8-9,12-15H2,1-3H3
InChIKeyNMTUEKUEDFBRQM-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.33
Rot. Bonds8

About N,N-dimethyl-3-(1-pentyl-3H-2-benzofuran-1-yl)propan-1-amine

N,N-dimethyl-3-(1-pentyl-3H-2-benzofuran-1-yl)propan-1-amine (PubChem CID 70410912) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is N,N-dimethyl-3-(1-pentyl-3H-2-benzofuran-1-yl)propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(1-pentyl-3H-2-benzofuran-1-yl)propan-1-amine
PubChem CID70410912
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC NameN,N-dimethyl-3-(1-pentyl-3H-2-benzofuran-1-yl)propan-1-amine
SMILESCCCCCC1(CCCN(C)C)OCc2ccccc21
InChIInChI=1S/C18H29NO/c1-4-5-8-12-18(13-9-14-19(2)3)17-11-7-6-10-16(17)15-20-18/h6-7,10-11H,4-5,8-9,12-15H2,1-3H3
InChIKeyNMTUEKUEDFBRQM-UHFFFAOYSA-N
XLogP4.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(1-pentyl-3H-2-benzofuran-1-yl)propan-1-amine?
The IUPAC name of N,N-dimethyl-3-(1-pentyl-3H-2-benzofuran-1-yl)propan-1-amine (CID 70410912) is N,N-dimethyl-3-(1-pentyl-3H-2-benzofuran-1-yl)propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(1-pentyl-3H-2-benzofuran-1-yl)propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-(1-pentyl-3H-2-benzofuran-1-yl)propan-1-amine is CCCCCC1(CCCN(C)C)OCc2ccccc21.
What is the InChIKey of N,N-dimethyl-3-(1-pentyl-3H-2-benzofuran-1-yl)propan-1-amine?
The InChIKey is NMTUEKUEDFBRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-4-5-8-12-18(13-9-14-19(2)3)17-11-7-6-10-16(17)15-20-18/h6-7,10-11H,4-5,8-9,12-15H2,1-3H3.
What are the key properties of N,N-dimethyl-3-(1-pentyl-3H-2-benzofuran-1-yl)propan-1-amine?
N,N-dimethyl-3-(1-pentyl-3H-2-benzofuran-1-yl)propan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(1-pentyl-3H-2-benzofuran-1-yl)propan-1-amine is sourced from PubChem (CID 70410912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).