N-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

C17H25ClN2O — CID 82711815

IUPACN-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(C)N(C)CCCCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C17H25ClN2O/c1-13(2)20(3)11-7-6-10-19-12-15-14-8-4-5-9-16(14)21-17(15)18/h4-5,8-9,13,19H,6-7,10-12H2,1-3H3
InChIKeyPIAFINCNRJZBBX-UHFFFAOYSA-N
MW308.85 g/mol
LogP4.30
Rot. Bonds8

About N-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

N-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (PubChem CID 82711815) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is N-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
PubChem CID82711815
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCC(C)N(C)CCCCNCc1c(Cl)oc2ccccc12
InChIInChI=1S/C17H25ClN2O/c1-13(2)20(3)11-7-6-10-19-12-15-14-8-4-5-9-16(14)21-17(15)18/h4-5,8-9,13,19H,6-7,10-12H2,1-3H3
InChIKeyPIAFINCNRJZBBX-UHFFFAOYSA-N
XLogP4.30
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 82704885
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 82758766
3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol
CID 82705604
2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335447
N-[(2-chloro-1-benzofuran-3-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 82705985
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine
CID 82705605
N-(1-benzofuran-3-ylmethyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103826256
2-[(2-chloro-1-benzofuran-3-yl)methyl]-1,1-dimethylhydrazine
CID 83004186
2-[(2-chloro-1-benzofuran-3-yl)methylamino]-N-methylethanesulfonamide
CID 102674859
N-[(2-chloro-1-benzofuran-3-yl)methyl]-3-(cyclopropylmethoxy)propan-1-amine
CID 82705149
(E)-N-[(2-chloro-1-benzofuran-3-yl)methyl]pent-3-en-1-amine
CID 115777550
N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine
CID 82760375

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (CID 82711815) is N-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.
What is the SMILES notation for N-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The canonical SMILES for N-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is CC(C)N(C)CCCCNCc1c(Cl)oc2ccccc12.
What is the InChIKey of N-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The InChIKey is PIAFINCNRJZBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-13(2)20(3)11-7-6-10-19-12-15-14-8-4-5-9-16(14)21-17(15)18/h4-5,8-9,13,19H,6-7,10-12H2,1-3H3.
What are the key properties of N-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine has a molecular weight of 308.85 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1-benzofuran-3-yl)methyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is sourced from PubChem (CID 82711815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).