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

C15H24BrNO — CID 29222849

IUPACN-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESCCCOc1ccc(CNCCC(C)C)cc1Br
InChIInChI=1S/C15H24BrNO/c1-4-9-18-15-6-5-13(10-14(15)16)11-17-8-7-12(2)3/h5-6,10,12,17H,4,7-9,11H2,1-3H3
InChIKeyRCXBGHNFLFKEHL-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.37
Rot. Bonds8

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

N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine (PubChem CID 29222849) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
PubChem CID29222849
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC NameN-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESCCCOc1ccc(CNCCC(C)C)cc1Br
InChIInChI=1S/C15H24BrNO/c1-4-9-18-15-6-5-13(10-14(15)16)11-17-8-7-12(2)3/h5-6,10,12,17H,4,7-9,11H2,1-3H3
InChIKeyRCXBGHNFLFKEHL-UHFFFAOYSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.37
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-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047070
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 29241395
N-[[3-bromo-4-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450099
N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 29241414
N-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 29222747
3-[2-bromo-4-(propylaminomethyl)phenoxy]-N,N-dimethylpropan-1-amine
CID 114524789
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 66533927
N-[(3-bromo-4-hexoxyphenyl)methyl]-2-methoxyethanamine
CID 63501576
N-[(3-bromo-4-but-3-ynoxyphenyl)methyl]propan-1-amine
CID 55250050
N-[[3-bromo-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062511
5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 104662947

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine (CID 29222849) is N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine is CCCOc1ccc(CNCCC(C)C)cc1Br.
What is the InChIKey of N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is RCXBGHNFLFKEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-4-9-18-15-6-5-13(10-14(15)16)11-17-8-7-12(2)3/h5-6,10,12,17H,4,7-9,11H2,1-3H3.
What are the key properties of N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine?
N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 314.27 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-propoxyphenyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 29222849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).