1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine

C14H20BrNO — CID 112619968

IUPAC1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine
SMILESC=CCCCOc1c(C)cc(Br)cc1CNC
InChIInChI=1S/C14H20BrNO/c1-4-5-6-7-17-14-11(2)8-13(15)9-12(14)10-16-3/h4,8-9,16H,1,5-7,10H2,2-3H3
InChIKeySMVMFVMQQRGVAU-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.82
Rot. Bonds7

About 1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine

1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine (PubChem CID 112619968) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine
PubChem CID112619968
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine
SMILESC=CCCCOc1c(C)cc(Br)cc1CNC
InChIInChI=1S/C14H20BrNO/c1-4-5-6-7-17-14-11(2)8-13(15)9-12(14)10-16-3/h4,8-9,16H,1,5-7,10H2,2-3H3
InChIKeySMVMFVMQQRGVAU-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
CID 104647188
1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine
CID 115960948
4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
CID 112620093
1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine
CID 114471749
5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile
CID 112620091
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine
CID 103409144
1-[5-bromo-3-methyl-2-(3-phenylpropoxy)phenyl]-N-methylmethanamine
CID 115960998
1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine
CID 112620121
1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine
CID 107009957
1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine
CID 115960973
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]-N,N-dimethylacetamide
CID 112620028
3-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]-N-propan-2-ylpropanamide
CID 115960985

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine?
The IUPAC name of 1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine (CID 112619968) is 1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine is C=CCCCOc1c(C)cc(Br)cc1CNC.
What is the InChIKey of 1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine?
The InChIKey is SMVMFVMQQRGVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-4-5-6-7-17-14-11(2)8-13(15)9-12(14)10-16-3/h4,8-9,16H,1,5-7,10H2,2-3H3.
What are the key properties of 1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine?
1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine has a molecular weight of 298.22 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 112619968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).