2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine

C17H28BrNO — CID 106457208

IUPAC2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine
SMILESCCCOCCC(CNC(C)(C)C)c1ccccc1Br
InChIInChI=1S/C17H28BrNO/c1-5-11-20-12-10-14(13-19-17(2,3)4)15-8-6-7-9-16(15)18/h6-9,14,19H,5,10-13H2,1-4H3
InChIKeyNNNSFBMQRBJADP-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.74
Rot. Bonds8

About 2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine

2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine (PubChem CID 106457208) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine.

Molecular Properties

Compound Name2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine
PubChem CID106457208
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine
SMILESCCCOCCC(CNC(C)(C)C)c1ccccc1Br
InChIInChI=1S/C17H28BrNO/c1-5-11-20-12-10-14(13-19-17(2,3)4)15-8-6-7-9-16(15)18/h6-9,14,19H,5,10-13H2,1-4H3
InChIKeyNNNSFBMQRBJADP-UHFFFAOYSA-N
XLogP4.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.74
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

2-(2-bromophenyl)-N-tert-butyl-4-(2-methoxyethoxy)butan-1-amine
CID 79436354
2-(2-bromophenyl)-4-propoxy-N-propylbutan-1-amine
CID 106457201
2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]-N-methylbutan-1-amine
CID 104566805
2-(2-bromophenyl)-N-tert-butyl-3-methylhexan-1-amine
CID 107887186
N-[2-(2-bromophenyl)-2-(2-ethoxyethoxy)ethyl]-2-methylpropan-2-amine
CID 62108632
2-(2-bromophenyl)-4-(3-methoxypropoxy)-N-methylbutan-1-amine
CID 103183720
N-tert-butyl-2-(2-methylphenyl)pentan-1-amine
CID 79420694
2-(4-bromophenyl)-N-tert-butyl-4-ethoxybutan-1-amine
CID 79438359
N-[2-(2-bromophenyl)-3-(furan-2-yl)propyl]-2-methylpropan-2-amine
CID 79448849
N-tert-butyl-5-ethoxy-2-(2-methylphenyl)pentan-1-amine
CID 79420861
2-(4-bromophenyl)-N-tert-butyl-4-(2-methoxyethoxy)butan-1-amine
CID 79431613
N-[2-(2-fluorophenyl)-2-(2-propoxyethoxy)ethyl]-2-methylpropan-2-amine
CID 63685998

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine?
The IUPAC name of 2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine (CID 106457208) is 2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine.
What is the SMILES notation for 2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine?
The canonical SMILES for 2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine is CCCOCCC(CNC(C)(C)C)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine?
The InChIKey is NNNSFBMQRBJADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-5-11-20-12-10-14(13-19-17(2,3)4)15-8-6-7-9-16(15)18/h6-9,14,19H,5,10-13H2,1-4H3.
What are the key properties of 2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine?
2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine has a molecular weight of 342.32 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-N-tert-butyl-4-propoxybutan-1-amine is sourced from PubChem (CID 106457208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).