1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine

C15H24N2O — CID 115200827

IUPAC1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine
SMILESCC(C)(N)CCNCCc1ccc2c(c1)CCO2
InChIInChI=1S/C15H24N2O/c1-15(2,16)7-9-17-8-5-12-3-4-14-13(11-12)6-10-18-14/h3-4,11,17H,5-10,16H2,1-2H3
InChIKeyCVQBMQBOBVPWCV-UHFFFAOYSA-N
MW248.37 g/mol
LogP1.88
Rot. Bonds6

About 1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine

1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine (PubChem CID 115200827) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine
PubChem CID115200827
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine
SMILESCC(C)(N)CCNCCc1ccc2c(c1)CCO2
InChIInChI=1S/C15H24N2O/c1-15(2,16)7-9-17-8-5-12-3-4-14-13(11-12)6-10-18-14/h3-4,11,17H,5-10,16H2,1-2H3
InChIKeyCVQBMQBOBVPWCV-UHFFFAOYSA-N
XLogP1.88
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethane-1,2-diamine
CID 65444450
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylpropan-2-amine
CID 64866852
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106429393
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethylbutan-1-amine
CID 115756831
5-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4,4-dimethylpentan-1-ol
CID 106147353
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylbut-3-yn-2-amine
CID 65446355
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 65445582
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-ethoxyethyl)ethanamine
CID 65431785
3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine
CID 65446335
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136296
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]ethyl carbamate
CID 83210158
3-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]pentan-3-ol
CID 65446932

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine?
The IUPAC name of 1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine (CID 115200827) is 1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine.
What is the SMILES notation for 1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine?
The canonical SMILES for 1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine is CC(C)(N)CCNCCc1ccc2c(c1)CCO2.
What is the InChIKey of 1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine?
The InChIKey is CVQBMQBOBVPWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-15(2,16)7-9-17-8-5-12-3-4-14-13(11-12)6-10-18-14/h3-4,11,17H,5-10,16H2,1-2H3.
What are the key properties of 1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine?
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine has a molecular weight of 248.37 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115200827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).