N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine

C15H23BrFNO — CID 112620401

IUPACN-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(Br)cc(CNCC(C)C)c1OCCCF
InChIInChI=1S/C15H23BrFNO/c1-11(2)9-18-10-13-8-14(16)7-12(3)15(13)19-6-4-5-17/h7-8,11,18H,4-6,9-10H2,1-3H3
InChIKeyPLPCBAAMHBVTHM-UHFFFAOYSA-N
MW332.26 g/mol
LogP4.24
Rot. Bonds8

About N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine

N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine (PubChem CID 112620401) has the molecular formula C15H23BrFNO and a molecular weight of 332.26 g/mol. Its IUPAC name is N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
PubChem CID112620401
Molecular FormulaC15H23BrFNO
Molecular Weight332.26 g/mol
Exact Mass331.09
IUPAC NameN-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(Br)cc(CNCC(C)C)c1OCCCF
InChIInChI=1S/C15H23BrFNO/c1-11(2)9-18-10-13-8-14(16)7-12(3)15(13)19-6-4-5-17/h7-8,11,18H,4-6,9-10H2,1-3H3
InChIKeyPLPCBAAMHBVTHM-UHFFFAOYSA-N
XLogP4.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 54.24
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

4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 115961537
5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115961536
1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propan-2-ol
CID 112620396
1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol
CID 115961499
2-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 115961506
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 81105537
N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 115961748
4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
CID 112620093
N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106450661
1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
CID 104647188
N-[[2-(3-fluoropropoxy)-5-methylphenyl]methyl]-2-methylpropan-1-amine
CID 81106035
N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine
CID 104647191

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine (CID 112620401) is N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine is Cc1cc(Br)cc(CNCC(C)C)c1OCCCF.
What is the InChIKey of N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is PLPCBAAMHBVTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFNO/c1-11(2)9-18-10-13-8-14(16)7-12(3)15(13)19-6-4-5-17/h7-8,11,18H,4-6,9-10H2,1-3H3.
What are the key properties of N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine?
N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 332.26 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 112620401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).