1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-amine

C20H29Cl2NO2 — CID 19823693

IUPAC1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-amine
SMILESCN(C)C(CCCC1(C)OCCO1)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C20H29Cl2NO2/c1-19(24-12-13-25-19)9-4-6-18(23(2)3)20(10-5-11-20)15-7-8-16(21)17(22)14-15/h7-8,14,18H,4-6,9-13H2,1-3H3
InChIKeyYFXASUVVUJNGBM-UHFFFAOYSA-N
MW386.36 g/mol
LogP5.28
Rot. Bonds7

About 1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-amine

1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-amine (PubChem CID 19823693) has the molecular formula C20H29Cl2NO2 and a molecular weight of 386.36 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-amine.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-amine
PubChem CID19823693
Molecular FormulaC20H29Cl2NO2
Molecular Weight386.36 g/mol
Exact Mass385.16
IUPAC Name1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-amine
SMILESCN(C)C(CCCC1(C)OCCO1)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C20H29Cl2NO2/c1-19(24-12-13-25-19)9-4-6-18(23(2)3)20(10-5-11-20)15-7-8-16(21)17(22)14-15/h7-8,14,18H,4-6,9-13H2,1-3H3
InChIKeyYFXASUVVUJNGBM-UHFFFAOYSA-N
XLogP5.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.36
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-amine?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-amine (CID 19823693) is 1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-amine.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-amine?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-amine is CN(C)C(CCCC1(C)OCCO1)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-amine?
The InChIKey is YFXASUVVUJNGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2NO2/c1-19(24-12-13-25-19)9-4-6-18(23(2)3)20(10-5-11-20)15-7-8-16(21)17(22)14-15/h7-8,14,18H,4-6,9-13H2,1-3H3.
What are the key properties of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-amine?
1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-amine has a molecular weight of 386.36 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)butan-1-amine is sourced from PubChem (CID 19823693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).