N-[(3-chlorocyclopentyl)methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine

C16H22ClNO — CID 106120915

IUPACN-[(3-chlorocyclopentyl)methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine
SMILESClC1CCC(CNCCc2ccc3c(c2)CCO3)C1
InChIInChI=1S/C16H22ClNO/c17-15-3-1-13(10-15)11-18-7-5-12-2-4-16-14(9-12)6-8-19-16/h2,4,9,13,15,18H,1,3,5-8,10-11H2
InChIKeyZDLCNUNILHDMAQ-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.16
Rot. Bonds5

About N-[(3-chlorocyclopentyl)methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine

N-[(3-chlorocyclopentyl)methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine (PubChem CID 106120915) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is N-[(3-chlorocyclopentyl)methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chlorocyclopentyl)methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine
PubChem CID106120915
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC NameN-[(3-chlorocyclopentyl)methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine
SMILESClC1CCC(CNCCc2ccc3c(c2)CCO3)C1
InChIInChI=1S/C16H22ClNO/c17-15-3-1-13(10-15)11-18-7-5-12-2-4-16-14(9-12)6-8-19-16/h2,4,9,13,15,18H,1,3,5-8,10-11H2
InChIKeyZDLCNUNILHDMAQ-UHFFFAOYSA-N
XLogP3.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]cyclobutan-1-amine
CID 115214309
5-[2-(3-chlorocycloheptyl)ethyl]-2,3-dihydro-1-benzofuran
CID 65443648
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine
CID 65429731
3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine
CID 65446335
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethane-1,2-diamine
CID 65444450
2-chloro-4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]benzoic acid
CID 154785586
3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]propanamide
CID 115162653
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]ethyl carbamate
CID 83210158
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethylbutan-1-amine
CID 115756831
3-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]pentan-3-ol
CID 65446932
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
CID 115220891
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea
CID 95935146

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclopentyl)methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine?
The IUPAC name of N-[(3-chlorocyclopentyl)methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine (CID 106120915) is N-[(3-chlorocyclopentyl)methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine.
What is the SMILES notation for N-[(3-chlorocyclopentyl)methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine?
The canonical SMILES for N-[(3-chlorocyclopentyl)methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine is ClC1CCC(CNCCc2ccc3c(c2)CCO3)C1.
What is the InChIKey of N-[(3-chlorocyclopentyl)methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine?
The InChIKey is ZDLCNUNILHDMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c17-15-3-1-13(10-15)11-18-7-5-12-2-4-16-14(9-12)6-8-19-16/h2,4,9,13,15,18H,1,3,5-8,10-11H2.
What are the key properties of N-[(3-chlorocyclopentyl)methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine?
N-[(3-chlorocyclopentyl)methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine has a molecular weight of 279.81 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclopentyl)methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine is sourced from PubChem (CID 106120915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).