3-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)pentan-3-amine

C15H22ClNO — CID 79229605

IUPAC3-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)pentan-3-amine
SMILESCCC(CC)(CCl)NCC1COc2ccccc21
InChIInChI=1S/C15H22ClNO/c1-3-15(4-2,11-16)17-9-12-10-18-14-8-6-5-7-13(12)14/h5-8,12,17H,3-4,9-11H2,1-2H3
InChIKeyPCSGHGANBVYBHE-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.55
Rot. Bonds6

About 3-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)pentan-3-amine

3-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)pentan-3-amine (PubChem CID 79229605) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)pentan-3-amine.

Molecular Properties

Compound Name3-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)pentan-3-amine
PubChem CID79229605
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name3-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)pentan-3-amine
SMILESCCC(CC)(CCl)NCC1COc2ccccc21
InChIInChI=1S/C15H22ClNO/c1-3-15(4-2,11-16)17-9-12-10-18-14-8-6-5-7-13(12)14/h5-8,12,17H,3-4,9-11H2,1-2H3
InChIKeyPCSGHGANBVYBHE-UHFFFAOYSA-N
XLogP3.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-3-methylpentan-1-ol
CID 114154063
3-[2-(chloromethyl)-2-methylbutyl]-2,3-dihydro-1-benzofuran
CID 79220407
3-[2-(chloromethyl)-2-phenylbutyl]-2,3-dihydro-1-benzofuran
CID 79220256
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)methanesulfonamide
CID 110751798
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-(2-methylcyclohexyl)methanamine
CID 79226192
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine
CID 114757554
N-[2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2-methylpropan-2-amine
CID 79230229
6-chloro-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)hexan-1-amine
CID 114008270
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N',N'-diethylethane-1,2-diamine
CID 79226973
2-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2-ethylbutan-1-ol
CID 79220406
5-(2,3-dihydro-1-benzofuran-3-ylmethylamino)-4,4-dimethylpentan-1-ol
CID 106147124
N-(2,3-dihydro-1-benzofuran-3-ylmethyl)hexan-3-amine
CID 79226351

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)pentan-3-amine?
The IUPAC name of 3-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)pentan-3-amine (CID 79229605) is 3-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)pentan-3-amine.
What is the SMILES notation for 3-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)pentan-3-amine?
The canonical SMILES for 3-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)pentan-3-amine is CCC(CC)(CCl)NCC1COc2ccccc21.
What is the InChIKey of 3-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)pentan-3-amine?
The InChIKey is PCSGHGANBVYBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-3-15(4-2,11-16)17-9-12-10-18-14-8-6-5-7-13(12)14/h5-8,12,17H,3-4,9-11H2,1-2H3.
What are the key properties of 3-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)pentan-3-amine?
3-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)pentan-3-amine has a molecular weight of 267.80 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)pentan-3-amine is sourced from PubChem (CID 79229605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).