N-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine

C17H26ClNO — CID 66362785

IUPACN-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
SMILESCCC(CC)N(CCCl)CC1Cc2cc(C)ccc2O1
InChIInChI=1S/C17H26ClNO/c1-4-15(5-2)19(9-8-18)12-16-11-14-10-13(3)6-7-17(14)20-16/h6-7,10,15-16H,4-5,8-9,11-12H2,1-3H3
InChIKeyRTAPVHIRDRHQST-UHFFFAOYSA-N
MW295.85 g/mol
LogP4.03
Rot. Bonds7

About N-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine

N-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine (PubChem CID 66362785) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
PubChem CID66362785
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC NameN-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
SMILESCCC(CC)N(CCCl)CC1Cc2cc(C)ccc2O1
InChIInChI=1S/C17H26ClNO/c1-4-15(5-2)19(9-8-18)12-16-11-14-10-13(3)6-7-17(14)20-16/h6-7,10,15-16H,4-5,8-9,11-12H2,1-3H3
InChIKeyRTAPVHIRDRHQST-UHFFFAOYSA-N
XLogP4.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 107867024
2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 115927181
N,N'-diethyl-N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]ethane-1,2-diamine
CID 66360803
3-ethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 66361361
3-N-methyl-3-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butane-1,3-diamine
CID 66361714
1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 106354005
(2R)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 58740913
2-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethanol
CID 117200722
2-(difluoromethoxymethyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 145338313
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-2-amine
CID 66360046
3-[methyl-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]amino]butanenitrile
CID 66362900
2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 66361236

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine?
The IUPAC name of N-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine (CID 66362785) is N-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine is CCC(CC)N(CCCl)CC1Cc2cc(C)ccc2O1.
What is the InChIKey of N-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine?
The InChIKey is RTAPVHIRDRHQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-4-15(5-2)19(9-8-18)12-16-11-14-10-13(3)6-7-17(14)20-16/h6-7,10,15-16H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine?
N-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine has a molecular weight of 295.85 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine is sourced from PubChem (CID 66362785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).