N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine

C16H21Cl2NO — CID 106365169

IUPACN-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine
SMILESClCC1CCCCC1NCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H21Cl2NO/c17-9-12-3-1-2-4-15(12)19-10-13-8-14(18)7-11-5-6-20-16(11)13/h7-8,12,15,19H,1-6,9-10H2
InChIKeySYXYNZSZTCWFPD-UHFFFAOYSA-N
MW314.26 g/mol
LogP4.16
Rot. Bonds4

About N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine

N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine (PubChem CID 106365169) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine
PubChem CID106365169
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC NameN-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine
SMILESClCC1CCCCC1NCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C16H21Cl2NO/c17-9-12-3-1-2-4-15(12)19-10-13-8-14(18)7-11-5-6-20-16(11)13/h7-8,12,15,19H,1-6,9-10H2
InChIKeySYXYNZSZTCWFPD-UHFFFAOYSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.16
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

2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohexan-1-amine
CID 104702080
[2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]cyclopentyl]methanol
CID 104756185
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-cyclopentylethanamine
CID 113403553
[2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-cyclopentylethyl]hydrazine
CID 105204339
N-[(5-chloro-2-fluorophenyl)methyl]-2-(chloromethyl)cyclopentan-1-amine
CID 106365036
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852664
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)azepane
CID 116638621
1-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-(chloromethyl)piperidine
CID 113403675
2-(chloromethyl)-N-[(2,5-difluorophenyl)methyl]cyclohexan-1-amine
CID 106365209
4-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962419
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-cyclopentylpropan-2-amine
CID 105031505
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylcyclopentan-1-amine
CID 104756373

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine (CID 106365169) is N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine is ClCC1CCCCC1NCc1cc(Cl)cc2c1OCC2.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine?
The InChIKey is SYXYNZSZTCWFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c17-9-12-3-1-2-4-15(12)19-10-13-8-14(18)7-11-5-6-20-16(11)13/h7-8,12,15,19H,1-6,9-10H2.
What are the key properties of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine?
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine has a molecular weight of 314.26 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-(chloromethyl)cyclohexan-1-amine is sourced from PubChem (CID 106365169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).