1-(3-bromo-5-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine

C15H21BrClNO — CID 107946066

IUPAC1-(3-bromo-5-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
SMILESCNC(CCCC1CCCO1)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C15H21BrClNO/c1-18-15(6-2-4-14-5-3-7-19-14)11-8-12(16)10-13(17)9-11/h8-10,14-15,18H,2-7H2,1H3
InChIKeyROHUGCABNIVBRA-UHFFFAOYSA-N
MW346.70 g/mol
LogP4.71
Rot. Bonds6

About 1-(3-bromo-5-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine

1-(3-bromo-5-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine (PubChem CID 107946066) has the molecular formula C15H21BrClNO and a molecular weight of 346.70 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
PubChem CID107946066
Molecular FormulaC15H21BrClNO
Molecular Weight346.70 g/mol
Exact Mass345.05
IUPAC Name1-(3-bromo-5-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
SMILESCNC(CCCC1CCCO1)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C15H21BrClNO/c1-18-15(6-2-4-14-5-3-7-19-14)11-8-12(16)10-13(17)9-11/h8-10,14-15,18H,2-7H2,1H3
InChIKeyROHUGCABNIVBRA-UHFFFAOYSA-N
XLogP4.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-5-chlorophenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 107946074
1-(3-bromo-5-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 107946069
1-(3-bromo-5-chlorophenyl)-4-(oxolan-2-yl)butan-1-ol
CID 107947559
[1-(3,5-dibromophenyl)-4-(oxolan-2-yl)butyl]hydrazine
CID 114023446
1-(4-bromo-2,6-difluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 104993350
1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 65164563
1-(4-bromophenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65154712
1-(3,5-dichloro-2-pyridinyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 79780320
1-(4-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 65167486
N-methyl-4-(oxolan-2-yl)-1-quinoxalin-6-ylbutan-1-amine
CID 65164718
1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 104993158
1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 104993732

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine (CID 107946066) is 1-(3-bromo-5-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine is CNC(CCCC1CCCO1)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine?
The InChIKey is ROHUGCABNIVBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO/c1-18-15(6-2-4-14-5-3-7-19-14)11-8-12(16)10-13(17)9-11/h8-10,14-15,18H,2-7H2,1H3.
What are the key properties of 1-(3-bromo-5-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine?
1-(3-bromo-5-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine has a molecular weight of 346.70 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chlorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine is sourced from PubChem (CID 107946066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).