N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine

C13H20BrNO — CID 29223820

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESCOc1ccc(CNCCC(C)C)cc1Br
InChIInChI=1S/C13H20BrNO/c1-10(2)6-7-15-9-11-4-5-13(16-3)12(14)8-11/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyPVFCKBMWABYSCU-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.59
Rot. Bonds6

About N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine

N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine (PubChem CID 29223820) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
PubChem CID29223820
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESCOc1ccc(CNCCC(C)C)cc1Br
InChIInChI=1S/C13H20BrNO/c1-10(2)6-7-15-9-11-4-5-13(16-3)12(14)8-11/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyPVFCKBMWABYSCU-UHFFFAOYSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.59
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-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29222849
N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 113429904
N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
CID 65026221
N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine
CID 106153556
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206743
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine
CID 60663332
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 113410172
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 112684722
5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol
CID 29223834
N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 44531084

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine (CID 29223820) is N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine is COc1ccc(CNCCC(C)C)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is PVFCKBMWABYSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-10(2)6-7-15-9-11-4-5-13(16-3)12(14)8-11/h4-5,8,10,15H,6-7,9H2,1-3H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine?
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 286.21 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 29223820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).