4-bromo-N-[(1S,3R)-3-methyl-1-phenylpent-4-enyl]aniline

C18H20BrN — CID 135003114

IUPAC4-bromo-N-[(1S,3R)-3-methyl-1-phenylpent-4-enyl]aniline
SMILESC=C[C@H](C)C[C@H](Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C18H20BrN/c1-3-14(2)13-18(15-7-5-4-6-8-15)20-17-11-9-16(19)10-12-17/h3-12,14,18,20H,1,13H2,2H3/t14-,18-/m0/s1
InChIKeyLSSNZDQZMNWWBR-KSSFIOAISA-N
MW330.27 g/mol
LogP5.81
Rot. Bonds6

About 4-bromo-N-[(1S,3R)-3-methyl-1-phenylpent-4-enyl]aniline

4-bromo-N-[(1S,3R)-3-methyl-1-phenylpent-4-enyl]aniline (PubChem CID 135003114) has the molecular formula C18H20BrN and a molecular weight of 330.27 g/mol. Its IUPAC name is 4-bromo-N-[(1S,3R)-3-methyl-1-phenylpent-4-enyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(1S,3R)-3-methyl-1-phenylpent-4-enyl]aniline
PubChem CID135003114
Molecular FormulaC18H20BrN
Molecular Weight330.27 g/mol
Exact Mass329.08
IUPAC Name4-bromo-N-[(1S,3R)-3-methyl-1-phenylpent-4-enyl]aniline
SMILESC=C[C@H](C)C[C@H](Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C18H20BrN/c1-3-14(2)13-18(15-7-5-4-6-8-15)20-17-11-9-16(19)10-12-17/h3-12,14,18,20H,1,13H2,2H3/t14-,18-/m0/s1
InChIKeyLSSNZDQZMNWWBR-KSSFIOAISA-N
XLogP5.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.27
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1S,3R)-3-methyl-1-phenylpent-4-enyl]aniline?
The IUPAC name of 4-bromo-N-[(1S,3R)-3-methyl-1-phenylpent-4-enyl]aniline (CID 135003114) is 4-bromo-N-[(1S,3R)-3-methyl-1-phenylpent-4-enyl]aniline.
What is the SMILES notation for 4-bromo-N-[(1S,3R)-3-methyl-1-phenylpent-4-enyl]aniline?
The canonical SMILES for 4-bromo-N-[(1S,3R)-3-methyl-1-phenylpent-4-enyl]aniline is C=C[C@H](C)C[C@H](Nc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 4-bromo-N-[(1S,3R)-3-methyl-1-phenylpent-4-enyl]aniline?
The InChIKey is LSSNZDQZMNWWBR-KSSFIOAISA-N. The full InChI is InChI=1S/C18H20BrN/c1-3-14(2)13-18(15-7-5-4-6-8-15)20-17-11-9-16(19)10-12-17/h3-12,14,18,20H,1,13H2,2H3/t14-,18-/m0/s1.
What are the key properties of 4-bromo-N-[(1S,3R)-3-methyl-1-phenylpent-4-enyl]aniline?
4-bromo-N-[(1S,3R)-3-methyl-1-phenylpent-4-enyl]aniline has a molecular weight of 330.27 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1S,3R)-3-methyl-1-phenylpent-4-enyl]aniline is sourced from PubChem (CID 135003114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).