4-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxan-4-amine

C16H22ClNO2 — CID 106300027

IUPAC4-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxan-4-amine
SMILESCc1ccc2c(c1)CC(CNC1(CCl)CCOCC1)O2
InChIInChI=1S/C16H22ClNO2/c1-12-2-3-15-13(8-12)9-14(20-15)10-18-16(11-17)4-6-19-7-5-16/h2-3,8,14,18H,4-7,9-11H2,1H3
InChIKeyOYHIWYXKEHXVDK-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.68
Rot. Bonds4

About 4-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxan-4-amine

4-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxan-4-amine (PubChem CID 106300027) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxan-4-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxan-4-amine
PubChem CID106300027
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name4-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxan-4-amine
SMILESCc1ccc2c(c1)CC(CNC1(CCl)CCOCC1)O2
InChIInChI=1S/C16H22ClNO2/c1-12-2-3-15-13(8-12)9-14(20-15)10-18-16(11-17)4-6-19-7-5-16/h2-3,8,14,18H,4-7,9-11H2,1H3
InChIKeyOYHIWYXKEHXVDK-UHFFFAOYSA-N
XLogP2.68
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxan-4-amine with MolForge

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Related Compounds

[4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexyl]methanol
CID 66361165
[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)oxan-4-yl]methanol
CID 103766545
1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 107867024
1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)-N-phenylmethoxymethanamine
CID 66361170
3-ethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 66361361
3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 104828148
2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]ethanol
CID 66359994
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentanamine
CID 66360179
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutanamine
CID 66360582
1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 106354005
3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66362870
5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine
CID 106153636

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxan-4-amine?
The IUPAC name of 4-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxan-4-amine (CID 106300027) is 4-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxan-4-amine.
What is the SMILES notation for 4-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxan-4-amine?
The canonical SMILES for 4-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxan-4-amine is Cc1ccc2c(c1)CC(CNC1(CCl)CCOCC1)O2.
What is the InChIKey of 4-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxan-4-amine?
The InChIKey is OYHIWYXKEHXVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-12-2-3-15-13(8-12)9-14(20-15)10-18-16(11-17)4-6-19-7-5-16/h2-3,8,14,18H,4-7,9-11H2,1H3.
What are the key properties of 4-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxan-4-amine?
4-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxan-4-amine has a molecular weight of 295.81 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]oxan-4-amine is sourced from PubChem (CID 106300027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).