4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one

C16H24ClNO — CID 107561314

IUPAC4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one
SMILESCCCC(CCN)CCC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H24ClNO/c1-3-4-13(9-10-18)6-8-16(19)14-7-5-12(2)15(17)11-14/h5,7,11,13H,3-4,6,8-10,18H2,1-2H3
InChIKeyBXHHAPXPWFSORA-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.38
Rot. Bonds8

About 4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one

4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one (PubChem CID 107561314) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one
PubChem CID107561314
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one
SMILESCCCC(CCN)CCC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H24ClNO/c1-3-4-13(9-10-18)6-8-16(19)14-7-5-12(2)15(17)11-14/h5,7,11,13H,3-4,6,8-10,18H2,1-2H3
InChIKeyBXHHAPXPWFSORA-UHFFFAOYSA-N
XLogP4.38
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one
CID 116582789
3-amino-1-(3-chloro-4-methylphenyl)propan-1-one
CID 107561222
7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one
CID 107561224
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796
5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one
CID 116582921
4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one
CID 116582867
4-(2-aminoethyl)-1-[3-(2-methylpropyl)phenyl]heptan-1-one
CID 116583003
5-(2-aminoethyl)-1-(2-chlorophenyl)octan-2-one
CID 116582920
6-amino-1-(3,4-dimethylphenyl)-4-methylhexan-1-one
CID 116581624
4-(2-aminoethyl)-1-(7-chloro-1-benzofuran-2-yl)heptan-1-one
CID 114736821
4-(2-aminoethyl)-1-(5-chloro-1-benzofuran-2-yl)heptan-1-one
CID 114736824
4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one
CID 146005835

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one (CID 107561314) is 4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one is CCCC(CCN)CCC(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of 4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one?
The InChIKey is BXHHAPXPWFSORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-3-4-13(9-10-18)6-8-16(19)14-7-5-12(2)15(17)11-14/h5,7,11,13H,3-4,6,8-10,18H2,1-2H3.
What are the key properties of 4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one?
4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one has a molecular weight of 281.83 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-(3-chloro-4-methylphenyl)heptan-1-one is sourced from PubChem (CID 107561314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).