2-(7-chloro-1-benzofuran-2-yl)-N-propylcyclohexan-1-amine

C17H22ClNO — CID 114732912

IUPAC2-(7-chloro-1-benzofuran-2-yl)-N-propylcyclohexan-1-amine
SMILESCCCNC1CCCCC1c1cc2cccc(Cl)c2o1
InChIInChI=1S/C17H22ClNO/c1-2-10-19-15-9-4-3-7-13(15)16-11-12-6-5-8-14(18)17(12)20-16/h5-6,8,11,13,15,19H,2-4,7,9-10H2,1H3
InChIKeyJJMLQZZYYZXRBD-UHFFFAOYSA-N
MW291.82 g/mol
LogP5.11
Rot. Bonds4

About 2-(7-chloro-1-benzofuran-2-yl)-N-propylcyclohexan-1-amine

2-(7-chloro-1-benzofuran-2-yl)-N-propylcyclohexan-1-amine (PubChem CID 114732912) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is 2-(7-chloro-1-benzofuran-2-yl)-N-propylcyclohexan-1-amine.

Molecular Properties

Compound Name2-(7-chloro-1-benzofuran-2-yl)-N-propylcyclohexan-1-amine
PubChem CID114732912
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name2-(7-chloro-1-benzofuran-2-yl)-N-propylcyclohexan-1-amine
SMILESCCCNC1CCCCC1c1cc2cccc(Cl)c2o1
InChIInChI=1S/C17H22ClNO/c1-2-10-19-15-9-4-3-7-13(15)16-11-12-6-5-8-14(18)17(12)20-16/h5-6,8,11,13,15,19H,2-4,7,9-10H2,1H3
InChIKeyJJMLQZZYYZXRBD-UHFFFAOYSA-N
XLogP5.11
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.82
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1-benzofuran-2-yl)-N-propylcyclohexan-1-amine?
The IUPAC name of 2-(7-chloro-1-benzofuran-2-yl)-N-propylcyclohexan-1-amine (CID 114732912) is 2-(7-chloro-1-benzofuran-2-yl)-N-propylcyclohexan-1-amine.
What is the SMILES notation for 2-(7-chloro-1-benzofuran-2-yl)-N-propylcyclohexan-1-amine?
The canonical SMILES for 2-(7-chloro-1-benzofuran-2-yl)-N-propylcyclohexan-1-amine is CCCNC1CCCCC1c1cc2cccc(Cl)c2o1.
What is the InChIKey of 2-(7-chloro-1-benzofuran-2-yl)-N-propylcyclohexan-1-amine?
The InChIKey is JJMLQZZYYZXRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO/c1-2-10-19-15-9-4-3-7-13(15)16-11-12-6-5-8-14(18)17(12)20-16/h5-6,8,11,13,15,19H,2-4,7,9-10H2,1H3.
What are the key properties of 2-(7-chloro-1-benzofuran-2-yl)-N-propylcyclohexan-1-amine?
2-(7-chloro-1-benzofuran-2-yl)-N-propylcyclohexan-1-amine has a molecular weight of 291.82 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1-benzofuran-2-yl)-N-propylcyclohexan-1-amine is sourced from PubChem (CID 114732912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).