1-(2-bromo-5-methylphenyl)-3-ethyl-N-propylheptan-1-amine

C19H32BrN — CID 115806096

IUPAC1-(2-bromo-5-methylphenyl)-3-ethyl-N-propylheptan-1-amine
SMILESCCCCC(CC)CC(NCCC)c1cc(C)ccc1Br
InChIInChI=1S/C19H32BrN/c1-5-8-9-16(7-3)14-19(21-12-6-2)17-13-15(4)10-11-18(17)20/h10-11,13,16,19,21H,5-9,12,14H2,1-4H3
InChIKeyXEAVWVVGRQHBCU-UHFFFAOYSA-N
MW354.38 g/mol
LogP6.40
Rot. Bonds10

About 1-(2-bromo-5-methylphenyl)-3-ethyl-N-propylheptan-1-amine

1-(2-bromo-5-methylphenyl)-3-ethyl-N-propylheptan-1-amine (PubChem CID 115806096) has the molecular formula C19H32BrN and a molecular weight of 354.38 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-3-ethyl-N-propylheptan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-3-ethyl-N-propylheptan-1-amine
PubChem CID115806096
Molecular FormulaC19H32BrN
Molecular Weight354.38 g/mol
Exact Mass353.17
IUPAC Name1-(2-bromo-5-methylphenyl)-3-ethyl-N-propylheptan-1-amine
SMILESCCCCC(CC)CC(NCCC)c1cc(C)ccc1Br
InChIInChI=1S/C19H32BrN/c1-5-8-9-16(7-3)14-19(21-12-6-2)17-13-15(4)10-11-18(17)20/h10-11,13,16,19,21H,5-9,12,14H2,1-4H3
InChIKeyXEAVWVVGRQHBCU-UHFFFAOYSA-N
XLogP6.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.38
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-bromo-5-fluorophenyl)-3-ethyl-N-propylheptan-1-amine
CID 115806713
1-(2-bromophenyl)-3-ethyl-N-propylheptan-1-amine
CID 63415307
1-(2-bromo-5-methoxyphenyl)-N,3-diethylheptan-1-amine
CID 105102758
1-(3-bromo-4-chlorophenyl)-3-ethyl-N-propylheptan-1-amine
CID 115567795
1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine
CID 115832077
1-(2-bromo-4-methylphenyl)-3-ethylheptan-1-amine
CID 115806741
1-(2-bromo-4-fluorophenyl)-N,3-diethylheptan-1-amine
CID 115806017
3-ethyl-N-propyl-1-thiophen-2-ylheptan-1-amine
CID 63414646
3-ethyl-1-(furan-2-yl)-N-propylheptan-1-amine
CID 63416317
3-ethyl-1-(4-fluorophenyl)-N-propylheptan-1-amine
CID 63414460
[1-(2-bromophenyl)-3-ethylheptyl]hydrazine
CID 105208587
1-(2-bromofuran-3-yl)-3-ethyl-N-propylpentan-1-amine
CID 106858445

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylphenyl)-3-ethyl-N-propylheptan-1-amine?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-3-ethyl-N-propylheptan-1-amine (CID 115806096) is 1-(2-bromo-5-methylphenyl)-3-ethyl-N-propylheptan-1-amine.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-3-ethyl-N-propylheptan-1-amine?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-3-ethyl-N-propylheptan-1-amine is CCCCC(CC)CC(NCCC)c1cc(C)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-3-ethyl-N-propylheptan-1-amine?
The InChIKey is XEAVWVVGRQHBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BrN/c1-5-8-9-16(7-3)14-19(21-12-6-2)17-13-15(4)10-11-18(17)20/h10-11,13,16,19,21H,5-9,12,14H2,1-4H3.
What are the key properties of 1-(2-bromo-5-methylphenyl)-3-ethyl-N-propylheptan-1-amine?
1-(2-bromo-5-methylphenyl)-3-ethyl-N-propylheptan-1-amine has a molecular weight of 354.38 g/mol, XLogP of 6.40, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylphenyl)-3-ethyl-N-propylheptan-1-amine is sourced from PubChem (CID 115806096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).