2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine

C18H30BrNO — CID 106457162

IUPAC2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine
SMILESCC(C)COCCC(CNC(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C18H30BrNO/c1-14(2)13-21-10-9-16(12-20-18(3,4)5)15-7-6-8-17(19)11-15/h6-8,11,14,16,20H,9-10,12-13H2,1-5H3
InChIKeyWQMCANXEBFRRSU-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.98
Rot. Bonds8

About 2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine

2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine (PubChem CID 106457162) has the molecular formula C18H30BrNO and a molecular weight of 356.35 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine
PubChem CID106457162
Molecular FormulaC18H30BrNO
Molecular Weight356.35 g/mol
Exact Mass355.15
IUPAC Name2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine
SMILESCC(C)COCCC(CNC(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C18H30BrNO/c1-14(2)13-21-10-9-16(12-20-18(3,4)5)15-7-6-8-17(19)11-15/h6-8,11,14,16,20H,9-10,12-13H2,1-5H3
InChIKeyWQMCANXEBFRRSU-UHFFFAOYSA-N
XLogP4.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(3-fluorophenyl)-4-(2-methylpropoxy)butan-1-amine
CID 106457134
N-tert-butyl-4-(2-methylpropoxy)-2-phenylbutan-1-amine
CID 106457005
2-(3-bromophenyl)-N-(2-methoxyethyl)-4-(2-methylpropoxy)butan-1-amine
CID 106457166
N-[2-(3-bromophenyl)-2-(4-methylpentoxy)ethyl]-2-methylpropan-2-amine
CID 63474821
N-[2-(3-bromophenyl)-3-trimethylsilylpropyl]-2-methylpropan-2-amine
CID 106323819
2-(3-bromophenyl)-4-(3-methylbutoxy)-N-propylbutan-1-amine
CID 79430248
2-(4-bromophenyl)-N-tert-butyl-4-ethoxybutan-1-amine
CID 79438359
2-(4-bromophenyl)-N-tert-butyl-4-(2-methoxyethoxy)butan-1-amine
CID 79431613
N-[2-(3-bromophenyl)-3-(4-bromothiophen-2-yl)propyl]-2-methylpropan-2-amine
CID 79430849
N-[2-(3-bromophenyl)-3-(furan-2-yl)propyl]-2-methylpropan-2-amine
CID 79442534
N-[2-(3-bromophenyl)-2-(3,3,3-trifluoropropoxy)ethyl]-2-methylpropan-2-amine
CID 82962979
N-[2-(3-bromophenyl)-3-(1-methylpyrazol-3-yl)propyl]-2-methylpropan-2-amine
CID 82870237

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine?
The IUPAC name of 2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine (CID 106457162) is 2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine.
What is the SMILES notation for 2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine?
The canonical SMILES for 2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine is CC(C)COCCC(CNC(C)(C)C)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine?
The InChIKey is WQMCANXEBFRRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNO/c1-14(2)13-21-10-9-16(12-20-18(3,4)5)15-7-6-8-17(19)11-15/h6-8,11,14,16,20H,9-10,12-13H2,1-5H3.
What are the key properties of 2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine?
2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine has a molecular weight of 356.35 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-tert-butyl-4-(2-methylpropoxy)butan-1-amine is sourced from PubChem (CID 106457162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).