N-[(2-chloro-1-benzofuran-3-yl)methyl]-3,3-dimethylcyclohexan-1-amine

C17H22ClNO — CID 82760539

IUPACN-[(2-chloro-1-benzofuran-3-yl)methyl]-3,3-dimethylcyclohexan-1-amine
SMILESCC1(C)CCCC(NCc2c(Cl)oc3ccccc23)C1
InChIInChI=1S/C17H22ClNO/c1-17(2)9-5-6-12(10-17)19-11-14-13-7-3-4-8-15(13)20-16(14)18/h3-4,7-8,12,19H,5-6,9-11H2,1-2H3
InChIKeyUTFOEOMYHZYDBB-UHFFFAOYSA-N
MW291.82 g/mol
LogP5.14
Rot. Bonds3

About N-[(2-chloro-1-benzofuran-3-yl)methyl]-3,3-dimethylcyclohexan-1-amine

N-[(2-chloro-1-benzofuran-3-yl)methyl]-3,3-dimethylcyclohexan-1-amine (PubChem CID 82760539) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is N-[(2-chloro-1-benzofuran-3-yl)methyl]-3,3-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-3,3-dimethylcyclohexan-1-amine
PubChem CID82760539
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-3,3-dimethylcyclohexan-1-amine
SMILESCC1(C)CCCC(NCc2c(Cl)oc3ccccc23)C1
InChIInChI=1S/C17H22ClNO/c1-17(2)9-5-6-12(10-17)19-11-14-13-7-3-4-8-15(13)20-16(14)18/h3-4,7-8,12,19H,5-6,9-11H2,1-2H3
InChIKeyUTFOEOMYHZYDBB-UHFFFAOYSA-N
XLogP5.14
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.82
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-3,3-dimethylcyclohexan-1-amine?
The IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-3,3-dimethylcyclohexan-1-amine (CID 82760539) is N-[(2-chloro-1-benzofuran-3-yl)methyl]-3,3-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-[(2-chloro-1-benzofuran-3-yl)methyl]-3,3-dimethylcyclohexan-1-amine?
The canonical SMILES for N-[(2-chloro-1-benzofuran-3-yl)methyl]-3,3-dimethylcyclohexan-1-amine is CC1(C)CCCC(NCc2c(Cl)oc3ccccc23)C1.
What is the InChIKey of N-[(2-chloro-1-benzofuran-3-yl)methyl]-3,3-dimethylcyclohexan-1-amine?
The InChIKey is UTFOEOMYHZYDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO/c1-17(2)9-5-6-12(10-17)19-11-14-13-7-3-4-8-15(13)20-16(14)18/h3-4,7-8,12,19H,5-6,9-11H2,1-2H3.
What are the key properties of N-[(2-chloro-1-benzofuran-3-yl)methyl]-3,3-dimethylcyclohexan-1-amine?
N-[(2-chloro-1-benzofuran-3-yl)methyl]-3,3-dimethylcyclohexan-1-amine has a molecular weight of 291.82 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1-benzofuran-3-yl)methyl]-3,3-dimethylcyclohexan-1-amine is sourced from PubChem (CID 82760539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).