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

C15H21Cl2NO — CID 107867024

IUPAC1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
SMILESCCC(CCl)(CCl)NCC1Cc2cc(C)ccc2O1
InChIInChI=1S/C15H21Cl2NO/c1-3-15(9-16,10-17)18-8-13-7-12-6-11(2)4-5-14(12)19-13/h4-6,13,18H,3,7-10H2,1-2H3
InChIKeyMVKPKEJFLSPBIJ-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.51
Rot. Bonds6

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

1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine (PubChem CID 107867024) has the molecular formula C15H21Cl2NO and a molecular weight of 302.24 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
PubChem CID107867024
Molecular FormulaC15H21Cl2NO
Molecular Weight302.24 g/mol
Exact Mass301.10
IUPAC Name1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
SMILESCCC(CCl)(CCl)NCC1Cc2cc(C)ccc2O1
InChIInChI=1S/C15H21Cl2NO/c1-3-15(9-16,10-17)18-8-13-7-12-6-11(2)4-5-14(12)19-13/h4-6,13,18H,3,7-10H2,1-2H3
InChIKeyMVKPKEJFLSPBIJ-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.51
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-ethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 66361361
1-chloro-2-(chloromethyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 107867075
2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butanoic acid
CID 79803697
2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 115927181
2-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 66360193
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylpentan-3-amine
CID 66365713
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutanamine
CID 66360582
3,3-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 104828148
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentanamine
CID 66360179
1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 106354005
2,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propan-2-ylbutan-1-amine
CID 83150962
1-N,1-N-dimethyl-2-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,2-diamine
CID 82939013

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine?
The IUPAC name of 1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine (CID 107867024) is 1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine?
The canonical SMILES for 1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine is CCC(CCl)(CCl)NCC1Cc2cc(C)ccc2O1.
What is the InChIKey of 1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine?
The InChIKey is MVKPKEJFLSPBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO/c1-3-15(9-16,10-17)18-8-13-7-12-6-11(2)4-5-14(12)19-13/h4-6,13,18H,3,7-10H2,1-2H3.
What are the key properties of 1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine?
1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine has a molecular weight of 302.24 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine is sourced from PubChem (CID 107867024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).