(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine

C17H25Cl2N — CID 121492395

IUPAC(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine
SMILESCC(C)C[C@H](N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C17H25Cl2N/c1-12(2)10-16(20(3)4)17(8-5-9-17)13-6-7-14(18)15(19)11-13/h6-7,11-12,16H,5,8-10H2,1-4H3/t16-/m0/s1
InChIKeyAYHHTXUMSBRQFM-INIZCTEOSA-N
MW314.30 g/mol
LogP5.39
Rot. Bonds5

About (1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine

(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine (PubChem CID 121492395) has the molecular formula C17H25Cl2N and a molecular weight of 314.30 g/mol. Its IUPAC name is (1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine.

Molecular Properties

Compound Name(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine
PubChem CID121492395
Molecular FormulaC17H25Cl2N
Molecular Weight314.30 g/mol
Exact Mass313.14
IUPAC Name(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine
SMILESCC(C)C[C@H](N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C17H25Cl2N/c1-12(2)10-16(20(3)4)17(8-5-9-17)13-6-7-14(18)15(19)11-13/h6-7,11-12,16H,5,8-10H2,1-4H3/t16-/m0/s1
InChIKeyAYHHTXUMSBRQFM-INIZCTEOSA-N
XLogP5.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.30
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Meridia
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1-(1-(3,4-Dichlorophenyl)cyclohexyl)-3-methylbutan-1-amine
CID 24860903
N-((1-(3,4-dichlorophenyl)cyclohexyl)methyl)-N-methylethanamine
CID 53317143
1-((1-(3,4-Dichlorophenyl)cyclohexyl)methyl)-4-methylpiperazine
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n-((1-(3,4-Dichlorophenyl)cyclohexyl)methyl)-n-ethylethanamine
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CID 53321058

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine?
The IUPAC name of (1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine (CID 121492395) is (1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine.
What is the SMILES notation for (1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine?
The canonical SMILES for (1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine is CC(C)C[C@H](N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of (1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine?
The InChIKey is AYHHTXUMSBRQFM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25Cl2N/c1-12(2)10-16(20(3)4)17(8-5-9-17)13-6-7-14(18)15(19)11-13/h6-7,11-12,16H,5,8-10H2,1-4H3/t16-/m0/s1.
What are the key properties of (1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine?
(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine has a molecular weight of 314.30 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine is sourced from PubChem (CID 121492395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).