2-bromo-N-(2-phenylethyl)butan-1-amine

C12H18BrN — CID 21127993

IUPAC2-bromo-N-(2-phenylethyl)butan-1-amine
SMILESCCC(Br)CNCCc1ccccc1
InChIInChI=1S/C12H18BrN/c1-2-12(13)10-14-9-8-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3
InChIKeyQEXXAUQOVSEXFX-UHFFFAOYSA-N
MW256.19 g/mol
LogP2.99
Rot. Bonds6

About 2-bromo-N-(2-phenylethyl)butan-1-amine

2-bromo-N-(2-phenylethyl)butan-1-amine (PubChem CID 21127993) has the molecular formula C12H18BrN and a molecular weight of 256.19 g/mol. Its IUPAC name is 2-bromo-N-(2-phenylethyl)butan-1-amine.

Molecular Properties

Compound Name2-bromo-N-(2-phenylethyl)butan-1-amine
PubChem CID21127993
Molecular FormulaC12H18BrN
Molecular Weight256.19 g/mol
Exact Mass255.06
IUPAC Name2-bromo-N-(2-phenylethyl)butan-1-amine
SMILESCCC(Br)CNCCc1ccccc1
InChIInChI=1S/C12H18BrN/c1-2-12(13)10-14-9-8-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3
InChIKeyQEXXAUQOVSEXFX-UHFFFAOYSA-N
XLogP2.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2-phenylethyl)propan-1-amine;hydrobromide
CID 21127990
2,3-dimethyl-N-(2-phenylethyl)pentan-1-amine
CID 22955485
2-methyl-3-phenyl-N-(2-phenylethyl)propan-1-amine
CID 22955490
2-methyl-N-(4-phenylbutyl)butan-1-amine
CID 115887248
ethyl 3-hydroxy-4-(2-phenylethylamino)butanoate
CID 103234112
2-chloro-N-(4-phenylbutyl)butan-1-amine
CID 114334752
1-(3-phenylpropylamino)butan-2-ol
CID 60905255
(2S)-2-bromo-N-(2-phenylethyl)butanamide
CID 51659927
tert-butyl N-[1-(2-phenylethylamino)butan-2-yl]carbamate
CID 107250176
N-butyl-N'-(2-phenylethyl)ethane-1,2-diamine
CID 54806957
N-(3-bromopentyl)-2-phenylethanesulfonamide
CID 113498008
N-pentan-3-yl-2-(2-phenylethylamino)acetamide
CID 60671321

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-phenylethyl)butan-1-amine?
The IUPAC name of 2-bromo-N-(2-phenylethyl)butan-1-amine (CID 21127993) is 2-bromo-N-(2-phenylethyl)butan-1-amine.
What is the SMILES notation for 2-bromo-N-(2-phenylethyl)butan-1-amine?
The canonical SMILES for 2-bromo-N-(2-phenylethyl)butan-1-amine is CCC(Br)CNCCc1ccccc1.
What is the InChIKey of 2-bromo-N-(2-phenylethyl)butan-1-amine?
The InChIKey is QEXXAUQOVSEXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN/c1-2-12(13)10-14-9-8-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3.
What are the key properties of 2-bromo-N-(2-phenylethyl)butan-1-amine?
2-bromo-N-(2-phenylethyl)butan-1-amine has a molecular weight of 256.19 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-phenylethyl)butan-1-amine is sourced from PubChem (CID 21127993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).