N-[[4-(3-aminopropyl)phenyl]methyl]-N-[2-(1-benzofuran-3-yl)ethyl]pentan-1-amine

C25H34N2O — CID 70323492

IUPACN-[[4-(3-aminopropyl)phenyl]methyl]-N-[2-(1-benzofuran-3-yl)ethyl]pentan-1-amine
SMILESCCCCCN(CCc1coc2ccccc12)Cc1ccc(CCCN)cc1
InChIInChI=1S/C25H34N2O/c1-2-3-6-17-27(19-22-13-11-21(12-14-22)8-7-16-26)18-15-23-20-28-25-10-5-4-9-24(23)25/h4-5,9-14,20H,2-3,6-8,15-19,26H2,1H3
InChIKeyHYMMGNRIQSINRT-UHFFFAOYSA-N
MW378.56 g/mol
LogP5.56
Rot. Bonds12

About N-[[4-(3-aminopropyl)phenyl]methyl]-N-[2-(1-benzofuran-3-yl)ethyl]pentan-1-amine

N-[[4-(3-aminopropyl)phenyl]methyl]-N-[2-(1-benzofuran-3-yl)ethyl]pentan-1-amine (PubChem CID 70323492) has the molecular formula C25H34N2O and a molecular weight of 378.56 g/mol. Its IUPAC name is N-[[4-(3-aminopropyl)phenyl]methyl]-N-[2-(1-benzofuran-3-yl)ethyl]pentan-1-amine.

Molecular Properties

Compound NameN-[[4-(3-aminopropyl)phenyl]methyl]-N-[2-(1-benzofuran-3-yl)ethyl]pentan-1-amine
PubChem CID70323492
Molecular FormulaC25H34N2O
Molecular Weight378.56 g/mol
Exact Mass378.27
IUPAC NameN-[[4-(3-aminopropyl)phenyl]methyl]-N-[2-(1-benzofuran-3-yl)ethyl]pentan-1-amine
SMILESCCCCCN(CCc1coc2ccccc12)Cc1ccc(CCCN)cc1
InChIInChI=1S/C25H34N2O/c1-2-3-6-17-27(19-22-13-11-21(12-14-22)8-7-16-26)18-15-23-20-28-25-10-5-4-9-24(23)25/h4-5,9-14,20H,2-3,6-8,15-19,26H2,1H3
InChIKeyHYMMGNRIQSINRT-UHFFFAOYSA-N
XLogP5.56
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(1-benzofuran-3-ylmethyl)-N'-benzylethane-1,2-diamine
CID 104869951
10-(1-benzofuran-3-yl)decan-1-amine
CID 152675893
N'-benzyl-N'-hexadecylethane-1,2-diamine
CID 22067437
2-amino-N-[2-(1-benzofuran-3-yl)ethyl]-N-methylacetamide
CID 115151779
2-(5-propyl-1-benzofuran-3-yl)ethanamine
CID 81048863
3-[[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]chromen-4-one
CID 23850356
N,N-dibenzyl-1-phenylmethanamine;hexan-1-amine
CID 70589352
N-benzyl-N-propylhexan-1-amine
CID 123983090
N,N-dibenzyldodecan-1-amine
CID 11508874
N-benzyl-N-(2-bromoethyl)pentan-1-amine
CID 80679687
N-butyl-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-pentylbenzamide
CID 3902971
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-aminopropyl)phenyl]methyl]-N-[2-(1-benzofuran-3-yl)ethyl]pentan-1-amine?
The IUPAC name of N-[[4-(3-aminopropyl)phenyl]methyl]-N-[2-(1-benzofuran-3-yl)ethyl]pentan-1-amine (CID 70323492) is N-[[4-(3-aminopropyl)phenyl]methyl]-N-[2-(1-benzofuran-3-yl)ethyl]pentan-1-amine.
What is the SMILES notation for N-[[4-(3-aminopropyl)phenyl]methyl]-N-[2-(1-benzofuran-3-yl)ethyl]pentan-1-amine?
The canonical SMILES for N-[[4-(3-aminopropyl)phenyl]methyl]-N-[2-(1-benzofuran-3-yl)ethyl]pentan-1-amine is CCCCCN(CCc1coc2ccccc12)Cc1ccc(CCCN)cc1.
What is the InChIKey of N-[[4-(3-aminopropyl)phenyl]methyl]-N-[2-(1-benzofuran-3-yl)ethyl]pentan-1-amine?
The InChIKey is HYMMGNRIQSINRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O/c1-2-3-6-17-27(19-22-13-11-21(12-14-22)8-7-16-26)18-15-23-20-28-25-10-5-4-9-24(23)25/h4-5,9-14,20H,2-3,6-8,15-19,26H2,1H3.
What are the key properties of N-[[4-(3-aminopropyl)phenyl]methyl]-N-[2-(1-benzofuran-3-yl)ethyl]pentan-1-amine?
N-[[4-(3-aminopropyl)phenyl]methyl]-N-[2-(1-benzofuran-3-yl)ethyl]pentan-1-amine has a molecular weight of 378.56 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-aminopropyl)phenyl]methyl]-N-[2-(1-benzofuran-3-yl)ethyl]pentan-1-amine is sourced from PubChem (CID 70323492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).