1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine

C17H25BrClNO — CID 107993677

IUPAC1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCCC1CCCO1)c1ccc(Cl)cc1Br
InChIInChI=1S/C17H25BrClNO/c1-2-10-20-17(7-3-5-14-6-4-11-21-14)15-9-8-13(19)12-16(15)18/h8-9,12,14,17,20H,2-7,10-11H2,1H3
InChIKeySDKSCQBUVKKIGD-UHFFFAOYSA-N
MW374.75 g/mol
LogP5.49
Rot. Bonds8

About 1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine

1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine (PubChem CID 107993677) has the molecular formula C17H25BrClNO and a molecular weight of 374.75 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
PubChem CID107993677
Molecular FormulaC17H25BrClNO
Molecular Weight374.75 g/mol
Exact Mass373.08
IUPAC Name1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCCC1CCCO1)c1ccc(Cl)cc1Br
InChIInChI=1S/C17H25BrClNO/c1-2-10-20-17(7-3-5-14-6-4-11-21-14)15-9-8-13(19)12-16(15)18/h8-9,12,14,17,20H,2-7,10-11H2,1H3
InChIKeySDKSCQBUVKKIGD-UHFFFAOYSA-N
XLogP5.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.75
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 107993679
1-(2,5-dichlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 104993435
1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 104993197
1-(2,4-dichlorophenyl)-3-(oxan-2-yl)-N-propylpropan-1-amine
CID 63952139
1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 65164611
1-(2-bromo-4-chlorophenyl)-N-propylhexan-1-amine
CID 107992534
1-(5-chloro-2-methoxyphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 104546060
1-(3-bromothiophen-2-yl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 104993148
1-(5-bromo-2-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 104993366
1-(2-bromo-4-chlorophenyl)-5-methyl-N-propylhexan-1-amine
CID 107994927
3-(oxolan-2-yl)-N-propyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 115855107
1-(3,5-dichlorophenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 104993774

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine (CID 107993677) is 1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine is CCCNC(CCCC1CCCO1)c1ccc(Cl)cc1Br.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine?
The InChIKey is SDKSCQBUVKKIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrClNO/c1-2-10-20-17(7-3-5-14-6-4-11-21-14)15-9-8-13(19)12-16(15)18/h8-9,12,14,17,20H,2-7,10-11H2,1H3.
What are the key properties of 1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine?
1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine has a molecular weight of 374.75 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine is sourced from PubChem (CID 107993677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).