N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine

C15H22BrNO — CID 60879502

IUPACN-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine
SMILESC=C(Br)COc1c(C)cc(CNCCC)cc1C
InChIInChI=1S/C15H22BrNO/c1-5-6-17-9-14-7-11(2)15(12(3)8-14)18-10-13(4)16/h7-8,17H,4-6,9-10H2,1-3H3
InChIKeyMXZOEEXPZWBZJR-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.09
Rot. Bonds7

About N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine

N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine (PubChem CID 60879502) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine
PubChem CID60879502
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC NameN-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine
SMILESC=C(Br)COc1c(C)cc(CNCCC)cc1C
InChIInChI=1S/C15H22BrNO/c1-5-6-17-9-14-7-11(2)15(12(3)8-14)18-10-13(4)16/h7-8,17H,4-6,9-10H2,1-3H3
InChIKeyMXZOEEXPZWBZJR-UHFFFAOYSA-N
XLogP4.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.09
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-[(4-ethoxy-3,5-dimethylphenyl)methyl]propan-1-amine
CID 43276749
N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine
CID 60889473
N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine
CID 114471398
N-[[3,5-dimethyl-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine
CID 43276745
3-[[2,6-dimethyl-4-(propylaminomethyl)phenoxy]methyl]pentan-3-ol
CID 114491559
N-[[3-bromo-4-(2-bromoprop-2-enoxy)phenyl]methyl]propan-1-amine
CID 63044827
N-cyclopropyl-2-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]acetamide
CID 43276771
N-[[3,5-dibromo-4-(2-methylidenebutoxy)phenyl]methyl]propan-1-amine
CID 107742555
N-[[4-(3-ethoxypropoxy)-3,5-dimethylphenyl]methyl]propan-1-amine
CID 65176339
N-[[3,5-dimethyl-4-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 43276751
1-[2,6-dimethyl-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928760
N-[[3,5-dimethyl-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106449704

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine (CID 60879502) is N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine is C=C(Br)COc1c(C)cc(CNCCC)cc1C.
What is the InChIKey of N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine?
The InChIKey is MXZOEEXPZWBZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-5-6-17-9-14-7-11(2)15(12(3)8-14)18-10-13(4)16/h7-8,17H,4-6,9-10H2,1-3H3.
What are the key properties of N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine?
N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine has a molecular weight of 312.25 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-bromoprop-2-enoxy)-3,5-dimethylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 60879502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).