5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one

C14H20ClNO — CID 62980413

IUPAC5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one
SMILESCC(=O)CCCN(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-11(17)6-5-9-16(3)12(2)13-7-4-8-14(15)10-13/h4,7-8,10,12H,5-6,9H2,1-3H3
InChIKeyPFAAGSWJCJVKDW-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.70
Rot. Bonds6

About 5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one

5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one (PubChem CID 62980413) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one.

Molecular Properties

Compound Name5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one
PubChem CID62980413
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one
SMILESCC(=O)CCCN(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-11(17)6-5-9-16(3)12(2)13-7-4-8-14(15)10-13/h4,7-8,10,12H,5-6,9H2,1-3H3
InChIKeyPFAAGSWJCJVKDW-UHFFFAOYSA-N
XLogP3.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[1-(3-chlorophenyl)ethyl]-N'-methylheptane-1,7-diamine
CID 62985951
3-[2-[1-(3-chlorophenyl)ethyl-methylamino]ethylsulfonyl]propanamide
CID 47057115
4-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylbutan-2-ol
CID 79326810
3-[1-(3-chlorophenyl)ethyl-methylamino]-N'-hydroxypropanimidamide
CID 76979743
2-[1-(3-chlorophenyl)ethyl-methylamino]acetohydrazide
CID 63583159
1-[1-(3-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62980622
1-N-[1-(3-chlorophenyl)ethyl]-1-N,4-dimethylpentane-1,3-diamine
CID 81490356
N'-[1-(3-chlorophenyl)ethyl]-N',2-dimethylbutane-1,4-diamine
CID 81080490
4-[1-(3-chlorophenyl)ethyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992749
1-(3-chlorophenyl)-N-[2-(1,3-dioxan-2-yl)ethyl]-N-methylethanamine
CID 66472315
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
N-[1-(3-chlorophenyl)ethyl]-3,3-diethoxy-N-methylpropan-1-amine
CID 63630291

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one?
The IUPAC name of 5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one (CID 62980413) is 5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one.
What is the SMILES notation for 5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one?
The canonical SMILES for 5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one is CC(=O)CCCN(C)C(C)c1cccc(Cl)c1.
What is the InChIKey of 5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one?
The InChIKey is PFAAGSWJCJVKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-11(17)6-5-9-16(3)12(2)13-7-4-8-14(15)10-13/h4,7-8,10,12H,5-6,9H2,1-3H3.
What are the key properties of 5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one?
5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one has a molecular weight of 253.77 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chlorophenyl)ethyl-methylamino]pentan-2-one is sourced from PubChem (CID 62980413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).