N-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine

C16H22BrF2NO — CID 103556382

IUPACN-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine
SMILESCCCNC(CC1(OC)CCC1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C16H22BrF2NO/c1-3-7-20-15(10-16(21-2)5-4-6-16)11-8-14(19)12(17)9-13(11)18/h8-9,15,20H,3-7,10H2,1-2H3
InChIKeyVPYNJQXQQPKKPR-UHFFFAOYSA-N
MW362.26 g/mol
LogP4.73
Rot. Bonds7

About N-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine

N-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine (PubChem CID 103556382) has the molecular formula C16H22BrF2NO and a molecular weight of 362.26 g/mol. Its IUPAC name is N-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine
PubChem CID103556382
Molecular FormulaC16H22BrF2NO
Molecular Weight362.26 g/mol
Exact Mass361.09
IUPAC NameN-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine
SMILESCCCNC(CC1(OC)CCC1)c1cc(F)c(Br)cc1F
InChIInChI=1S/C16H22BrF2NO/c1-3-7-20-15(10-16(21-2)5-4-6-16)11-8-14(19)12(17)9-13(11)18/h8-9,15,20H,3-7,10H2,1-2H3
InChIKeyVPYNJQXQQPKKPR-UHFFFAOYSA-N
XLogP4.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)-N-methylethanamine
CID 103556380
N-[1-(4-fluoro-3-methylphenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine
CID 103556420
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine
CID 103556428
N-[1-(2,3-dimethylphenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine
CID 103559256
N-[2-(1-methoxycyclobutyl)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 103559035
1-(2,5-dibromo-4-methylphenyl)-N-ethyl-2-(1-methoxycyclobutyl)ethanamine
CID 103556467
N-[1-(furan-3-yl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine
CID 103559312
N-[1-(3-ethylphenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine
CID 103559669
N-[1-(3-chloro-4-methylphenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine
CID 107561577
1-bromo-5-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-2-fluoro-4-methoxybenzene
CID 103557900
N-[1-(2,3-dihydrofuran-5-yl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine
CID 103559989
1-(3,4-difluorophenyl)-3-(1-methoxycyclobutyl)-N-propylpropan-2-amine
CID 103556973

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine (CID 103556382) is N-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine is CCCNC(CC1(OC)CCC1)c1cc(F)c(Br)cc1F.
What is the InChIKey of N-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine?
The InChIKey is VPYNJQXQQPKKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF2NO/c1-3-7-20-15(10-16(21-2)5-4-6-16)11-8-14(19)12(17)9-13(11)18/h8-9,15,20H,3-7,10H2,1-2H3.
What are the key properties of N-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine?
N-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine has a molecular weight of 362.26 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2,5-difluorophenyl)-2-(1-methoxycyclobutyl)ethyl]propan-1-amine is sourced from PubChem (CID 103556382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).