N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline

C17H20BrN — CID 43100615

IUPACN-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline
SMILESCC(C)c1cccc(NC(C)c2cccc(Br)c2)c1
InChIInChI=1S/C17H20BrN/c1-12(2)14-6-5-9-17(11-14)19-13(3)15-7-4-8-16(18)10-15/h4-13,19H,1-3H3
InChIKeyJRTGPOSEAIJOLS-UHFFFAOYSA-N
MW318.26 g/mol
LogP5.75
Rot. Bonds4

About N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline

N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline (PubChem CID 43100615) has the molecular formula C17H20BrN and a molecular weight of 318.26 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline
PubChem CID43100615
Molecular FormulaC17H20BrN
Molecular Weight318.26 g/mol
Exact Mass317.08
IUPAC NameN-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline
SMILESCC(C)c1cccc(NC(C)c2cccc(Br)c2)c1
InChIInChI=1S/C17H20BrN/c1-12(2)14-6-5-9-17(11-14)19-13(3)15-7-4-8-16(18)10-15/h4-13,19H,1-3H3
InChIKeyJRTGPOSEAIJOLS-UHFFFAOYSA-N
XLogP5.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.26
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
CID 172882994
3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline
CID 43100997
methyl 5-[1-(3-bromophenyl)ethylamino]-2-fluorobenzoate
CID 43715457
N-[(1S)-1-(3-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 81381061
N-[(1R)-1-(3-bromophenyl)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 81382148
N-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline
CID 43740009
2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol
CID 107710405
ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate
CID 43321950
2-[3-[1-(3-bromophenyl)ethylamino]phenoxy]acetonitrile
CID 43721240
N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline
CID 107621052
methyl 4-[1-(3-bromophenyl)ethylamino]pyridine-2-carboxylate
CID 66284629
N-[1-(3-bromophenyl)ethyl]-3-(1,3,4-oxadiazol-2-yl)aniline
CID 43206435

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline (CID 43100615) is N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline is CC(C)c1cccc(NC(C)c2cccc(Br)c2)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline?
The InChIKey is JRTGPOSEAIJOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN/c1-12(2)14-6-5-9-17(11-14)19-13(3)15-7-4-8-16(18)10-15/h4-13,19H,1-3H3.
What are the key properties of N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline?
N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline has a molecular weight of 318.26 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline is sourced from PubChem (CID 43100615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).