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

C17H25BrClNO — CID 105037671

IUPAC1-(4-bromo-2-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-2-amine
SMILESCCCNC(CCC1CCCO1)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C17H25BrClNO/c1-2-9-20-15(7-8-16-4-3-10-21-16)11-13-5-6-14(18)12-17(13)19/h5-6,12,15-16,20H,2-4,7-11H2,1H3
InChIKeyQMYFFUSSXCKTGL-UHFFFAOYSA-N
MW374.75 g/mol
LogP4.97
Rot. Bonds8

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

1-(4-bromo-2-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-2-amine (PubChem CID 105037671) has the molecular formula C17H25BrClNO and a molecular weight of 374.75 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-2-amine
PubChem CID105037671
Molecular FormulaC17H25BrClNO
Molecular Weight374.75 g/mol
Exact Mass373.08
IUPAC Name1-(4-bromo-2-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-2-amine
SMILESCCCNC(CCC1CCCO1)Cc1ccc(Br)cc1Cl
InChIInChI=1S/C17H25BrClNO/c1-2-9-20-15(7-8-16-4-3-10-21-16)11-13-5-6-14(18)12-17(13)19/h5-6,12,15-16,20H,2-4,7-11H2,1H3
InChIKeyQMYFFUSSXCKTGL-UHFFFAOYSA-N
XLogP4.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115652022
1-(4-bromo-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 115844482
[1-(2,4-dichlorophenyl)-4-(oxolan-2-yl)butan-2-yl]hydrazine
CID 105200125
1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine
CID 105055271
1-(2-chloro-4-fluorophenyl)-N-ethyl-5-(oxolan-2-yl)pentan-2-amine
CID 65164657
1-(1-methylpyrazol-4-yl)-4-(oxolan-2-yl)-N-propylbutan-2-amine
CID 115821197
1-methylsulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine
CID 65164508
1-(furan-3-yl)-4-(oxan-2-yl)-N-propylbutan-2-amine
CID 105030163
1-(2-bromophenyl)sulfanyl-4-(oxolan-2-yl)-N-propylbutan-2-amine
CID 66144092
1-(3-methylphenyl)-4-(oxan-2-yl)-N-propylbutan-2-amine
CID 63951958
N-ethyl-1-(4-fluoro-2-methylphenyl)-4-(oxolan-2-yl)butan-2-amine
CID 105050994
1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 115816968

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-2-amine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-2-amine (CID 105037671) is 1-(4-bromo-2-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-2-amine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-2-amine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-2-amine is CCCNC(CCC1CCCO1)Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-2-amine?
The InChIKey is QMYFFUSSXCKTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrClNO/c1-2-9-20-15(7-8-16-4-3-10-21-16)11-13-5-6-14(18)12-17(13)19/h5-6,12,15-16,20H,2-4,7-11H2,1H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-2-amine?
1-(4-bromo-2-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-2-amine has a molecular weight of 374.75 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-2-amine is sourced from PubChem (CID 105037671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).