N-[1-(2-bromophenyl)ethyl]-4-butan-2-ylaniline

C18H22BrN — CID 43681132

IUPACN-[1-(2-bromophenyl)ethyl]-4-butan-2-ylaniline
SMILESCCC(C)c1ccc(NC(C)c2ccccc2Br)cc1
InChIInChI=1S/C18H22BrN/c1-4-13(2)15-9-11-16(12-10-15)20-14(3)17-7-5-6-8-18(17)19/h5-14,20H,4H2,1-3H3
InChIKeyOYTFKXNXTUFTBW-UHFFFAOYSA-N
MW332.29 g/mol
LogP6.14
Rot. Bonds5

About N-[1-(2-bromophenyl)ethyl]-4-butan-2-ylaniline

N-[1-(2-bromophenyl)ethyl]-4-butan-2-ylaniline (PubChem CID 43681132) has the molecular formula C18H22BrN and a molecular weight of 332.29 g/mol. Its IUPAC name is N-[1-(2-bromophenyl)ethyl]-4-butan-2-ylaniline.

Molecular Properties

Compound NameN-[1-(2-bromophenyl)ethyl]-4-butan-2-ylaniline
PubChem CID43681132
Molecular FormulaC18H22BrN
Molecular Weight332.29 g/mol
Exact Mass331.09
IUPAC NameN-[1-(2-bromophenyl)ethyl]-4-butan-2-ylaniline
SMILESCCC(C)c1ccc(NC(C)c2ccccc2Br)cc1
InChIInChI=1S/C18H22BrN/c1-4-13(2)15-9-11-16(12-10-15)20-14(3)17-7-5-6-8-18(17)19/h5-14,20H,4H2,1-3H3
InChIKeyOYTFKXNXTUFTBW-UHFFFAOYSA-N
XLogP6.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.29
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(2-bromophenyl)ethyl]-4-propylaniline
CID 43097008
N-[(1S)-1-(2-bromophenyl)ethyl]aniline;hydrochloride
CID 172883004
4-butan-2-yl-N-(2-methylpentan-3-yl)aniline
CID 43780446
methyl N-[4-[1-(2-bromophenyl)ethylamino]phenyl]carbamate
CID 43730312
4-butan-2-yl-N-[1-(2,4-difluorophenyl)ethyl]aniline
CID 43681088
2-bromo-N-[1-(2-bromophenyl)ethyl]aniline
CID 43103209
4-butan-2-yl-N-(2-methoxy-1-phenylethyl)aniline
CID 103463690
N-[1-(2-bromophenyl)ethyl]-1-(4-fluorophenyl)propan-1-amine
CID 43680068
N-[(1R)-1-(2-bromophenyl)ethyl]-1-(4-ethylphenyl)propan-1-amine
CID 81378982
N-[1-(2-bromophenyl)ethyl]-2-ethylbutan-1-amine
CID 43223398
N-[(1S)-1-(2-bromophenyl)ethyl]-2-methylbutan-1-amine
CID 81383492
N-[(1R)-1-(2-bromophenyl)ethyl]-2-methylpentan-3-amine
CID 81378481

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromophenyl)ethyl]-4-butan-2-ylaniline?
The IUPAC name of N-[1-(2-bromophenyl)ethyl]-4-butan-2-ylaniline (CID 43681132) is N-[1-(2-bromophenyl)ethyl]-4-butan-2-ylaniline.
What is the SMILES notation for N-[1-(2-bromophenyl)ethyl]-4-butan-2-ylaniline?
The canonical SMILES for N-[1-(2-bromophenyl)ethyl]-4-butan-2-ylaniline is CCC(C)c1ccc(NC(C)c2ccccc2Br)cc1.
What is the InChIKey of N-[1-(2-bromophenyl)ethyl]-4-butan-2-ylaniline?
The InChIKey is OYTFKXNXTUFTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN/c1-4-13(2)15-9-11-16(12-10-15)20-14(3)17-7-5-6-8-18(17)19/h5-14,20H,4H2,1-3H3.
What are the key properties of N-[1-(2-bromophenyl)ethyl]-4-butan-2-ylaniline?
N-[1-(2-bromophenyl)ethyl]-4-butan-2-ylaniline has a molecular weight of 332.29 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromophenyl)ethyl]-4-butan-2-ylaniline is sourced from PubChem (CID 43681132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).