[4-(aminomethyl)cyclohexyl]-(5-chloro-1-benzofuran-2-yl)methanone

C16H18ClNO2 — CID 114737009

IUPAC[4-(aminomethyl)cyclohexyl]-(5-chloro-1-benzofuran-2-yl)methanone
SMILESNCC1CCC(C(=O)c2cc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C16H18ClNO2/c17-13-5-6-14-12(7-13)8-15(20-14)16(19)11-3-1-10(9-18)2-4-11/h5-8,10-11H,1-4,9,18H2
InChIKeyBYNCJCWYQDOPRA-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.03
Rot. Bonds3

About [4-(aminomethyl)cyclohexyl]-(5-chloro-1-benzofuran-2-yl)methanone

[4-(aminomethyl)cyclohexyl]-(5-chloro-1-benzofuran-2-yl)methanone (PubChem CID 114737009) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is [4-(aminomethyl)cyclohexyl]-(5-chloro-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(aminomethyl)cyclohexyl]-(5-chloro-1-benzofuran-2-yl)methanone
PubChem CID114737009
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name[4-(aminomethyl)cyclohexyl]-(5-chloro-1-benzofuran-2-yl)methanone
SMILESNCC1CCC(C(=O)c2cc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C16H18ClNO2/c17-13-5-6-14-12(7-13)8-15(20-14)16(19)11-3-1-10(9-18)2-4-11/h5-8,10-11H,1-4,9,18H2
InChIKeyBYNCJCWYQDOPRA-UHFFFAOYSA-N
XLogP4.03
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(aminomethyl)cyclohexyl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 114737007
(5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylcyclohexyl)methanone
CID 114725457
3-bicyclo[3.1.0]hexanyl-(5-chloro-1-benzofuran-2-yl)methanone
CID 115808599
[4-(aminomethyl)cyclohexyl]-(7-fluoro-1-benzofuran-2-yl)methanone
CID 114737005
7-bicyclo[4.1.0]heptanyl-(5-chloro-1-benzofuran-2-yl)methanone
CID 115808619
(4-ethylcyclohexyl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 114725432
1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 65425941
3-(3-aminocyclopentyl)-1-(5-chloro-1-benzofuran-2-yl)propan-1-one
CID 158161250
1-benzofuran-2-yl-(4-ethylcyclohexyl)methanone
CID 64773771
4-amino-1-(5-chloro-1-benzofuran-2-yl)butan-1-one
CID 114736251
5-chloro-1-benzofuran-2-carboxylate
CID 6956015
cyclopropyl-[5-(2-methoxyethyl)-1-benzofuran-2-yl]methanone
CID 65427667

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)cyclohexyl]-(5-chloro-1-benzofuran-2-yl)methanone?
The IUPAC name of [4-(aminomethyl)cyclohexyl]-(5-chloro-1-benzofuran-2-yl)methanone (CID 114737009) is [4-(aminomethyl)cyclohexyl]-(5-chloro-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [4-(aminomethyl)cyclohexyl]-(5-chloro-1-benzofuran-2-yl)methanone?
The canonical SMILES for [4-(aminomethyl)cyclohexyl]-(5-chloro-1-benzofuran-2-yl)methanone is NCC1CCC(C(=O)c2cc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of [4-(aminomethyl)cyclohexyl]-(5-chloro-1-benzofuran-2-yl)methanone?
The InChIKey is BYNCJCWYQDOPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c17-13-5-6-14-12(7-13)8-15(20-14)16(19)11-3-1-10(9-18)2-4-11/h5-8,10-11H,1-4,9,18H2.
What are the key properties of [4-(aminomethyl)cyclohexyl]-(5-chloro-1-benzofuran-2-yl)methanone?
[4-(aminomethyl)cyclohexyl]-(5-chloro-1-benzofuran-2-yl)methanone has a molecular weight of 291.78 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)cyclohexyl]-(5-chloro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 114737009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).