1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine

C17H26ClNO — CID 106354005

IUPAC1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
SMILESCc1ccc2c(c1)CC(CNC(CCCl)C(C)(C)C)O2
InChIInChI=1S/C17H26ClNO/c1-12-5-6-15-13(9-12)10-14(20-15)11-19-16(7-8-18)17(2,3)4/h5-6,9,14,16,19H,7-8,10-11H2,1-4H3
InChIKeyMCLNWNKGIGXJPT-UHFFFAOYSA-N
MW295.85 g/mol
LogP3.93
Rot. Bonds5

About 1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine

1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine (PubChem CID 106354005) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is 1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine.

Molecular Properties

Compound Name1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
PubChem CID106354005
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
SMILESCc1ccc2c(c1)CC(CNC(CCCl)C(C)(C)C)O2
InChIInChI=1S/C17H26ClNO/c1-12-5-6-15-13(9-12)10-14(20-15)11-19-16(7-8-18)17(2,3)4/h5-6,9,14,16,19H,7-8,10-11H2,1-4H3
InChIKeyMCLNWNKGIGXJPT-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 53.93
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

N-ethyl-2,2-dimethyl-6-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)hexan-3-amine
CID 66392350
3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 104828148
2-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 66360193
1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 107867024
2-(3-chloro-4-methylpentyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 66361236
5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine
CID 106153636
1-N,1-N-dimethyl-2-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,2-diamine
CID 82939013
1-chloro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylpentan-3-amine
CID 106353817
3-ethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 66361361
3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66362870
2,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propan-2-ylbutan-1-amine
CID 83150962
N-[2-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethyl]propan-2-amine
CID 66360873

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine?
The IUPAC name of 1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine (CID 106354005) is 1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine.
What is the SMILES notation for 1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine?
The canonical SMILES for 1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine is Cc1ccc2c(c1)CC(CNC(CCCl)C(C)(C)C)O2.
What is the InChIKey of 1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine?
The InChIKey is MCLNWNKGIGXJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-12-5-6-15-13(9-12)10-14(20-15)11-19-16(7-8-18)17(2,3)4/h5-6,9,14,16,19H,7-8,10-11H2,1-4H3.
What are the key properties of 1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine?
1-chloro-4,4-dimethyl-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 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine is sourced from PubChem (CID 106354005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).