4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one

C14H20ClN3O — CID 102889325

IUPAC4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one
SMILESCC(N)c1ccc(N2CCCN(C)C(=O)C2)c(Cl)c1
InChIInChI=1S/C14H20ClN3O/c1-10(16)11-4-5-13(12(15)8-11)18-7-3-6-17(2)14(19)9-18/h4-5,8,10H,3,6-7,9,16H2,1-2H3
InChIKeyODNUVHJEKTYFBT-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.03
Rot. Bonds2

About 4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one

4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102889325) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102889325
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one
SMILESCC(N)c1ccc(N2CCCN(C)C(=O)C2)c(Cl)c1
InChIInChI=1S/C14H20ClN3O/c1-10(16)11-4-5-13(12(15)8-11)18-7-3-6-17(2)14(19)9-18/h4-5,8,10H,3,6-7,9,16H2,1-2H3
InChIKeyODNUVHJEKTYFBT-UHFFFAOYSA-N
XLogP2.03
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methylpiperazin-2-one
CID 64695306
4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one
CID 64693226
4-[4-(1-aminoethyl)-2-chlorophenyl]piperazine-2,6-dione
CID 66083936
4-[4-[(1S)-1-aminoethyl]-2-chlorophenyl]piperazin-2-one
CID 78935671
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 62910177
4-[2-bromo-4-[(1S)-1-hydroxyethyl]phenyl]-1-methyl-1,4-diazepan-2-one
CID 102889507
(1S)-1-[3-chloro-4-(4,4-diethylpiperidin-1-yl)phenyl]ethanamine
CID 78944491
(1R)-1-[3-chloro-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethanamine
CID 63368334
1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]ethanamine
CID 63623731
(1R)-1-[3-chloro-4-(3-methylpiperidin-1-yl)phenyl]ethanamine
CID 78935727
1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine
CID 62908663
4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one
CID 64693857

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one (CID 102889325) is 4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one is CC(N)c1ccc(N2CCCN(C)C(=O)C2)c(Cl)c1.
What is the InChIKey of 4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is ODNUVHJEKTYFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-10(16)11-4-5-13(12(15)8-11)18-7-3-6-17(2)14(19)9-18/h4-5,8,10H,3,6-7,9,16H2,1-2H3.
What are the key properties of 4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one?
4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 281.79 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102889325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).