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

C14H21BrFNO — CID 81105537

IUPACN-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(Br)c1OCCCF
InChIInChI=1S/C14H21BrFNO/c1-11(2)9-17-10-12-5-3-6-13(15)14(12)18-8-4-7-16/h3,5-6,11,17H,4,7-10H2,1-2H3
InChIKeySRNVJBGXEIMYTF-UHFFFAOYSA-N
MW318.23 g/mol
LogP3.93
Rot. Bonds8

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

N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 81105537) has the molecular formula C14H21BrFNO and a molecular weight of 318.23 g/mol. Its IUPAC name is N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID81105537
Molecular FormulaC14H21BrFNO
Molecular Weight318.23 g/mol
Exact Mass317.08
IUPAC NameN-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(Br)c1OCCCF
InChIInChI=1S/C14H21BrFNO/c1-11(2)9-17-10-12-5-3-6-13(15)14(12)18-8-4-7-16/h3,5-6,11,17H,4,7-10H2,1-2H3
InChIKeySRNVJBGXEIMYTF-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 53.93
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-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487238
N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 64553120
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]propan-2-amine
CID 81105855
N-[[3-bromo-2-(2-methylsulfanylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 113473394
N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 116615096
1-[2-bromo-6-[(2-methylpropylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 63058872
N-[[3-bromo-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63058696
N-[(3-bromo-2-butan-2-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 55192516
N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 112620401
N-[[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 114524923
N-[[3-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 82867089
N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
CID 55133993

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine (CID 81105537) is N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cccc(Br)c1OCCCF.
What is the InChIKey of N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is SRNVJBGXEIMYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO/c1-11(2)9-17-10-12-5-3-6-13(15)14(12)18-8-4-7-16/h3,5-6,11,17H,4,7-10H2,1-2H3.
What are the key properties of N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 318.23 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81105537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).