N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine

C15H22FNO — CID 113348517

IUPACN-[(2,2-dimethylcyclopropyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)NCC2CC2(C)C)cc1F
InChIInChI=1S/C15H22FNO/c1-10(17-9-12-8-15(12,2)3)11-5-6-14(18-4)13(16)7-11/h5-7,10,12,17H,8-9H2,1-4H3
InChIKeyOFCGAEMDDPCBJB-UHFFFAOYSA-N
MW251.34 g/mol
LogP3.53
Rot. Bonds5

About N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine

N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine (PubChem CID 113348517) has the molecular formula C15H22FNO and a molecular weight of 251.34 g/mol. Its IUPAC name is N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(2,2-dimethylcyclopropyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
PubChem CID113348517
Molecular FormulaC15H22FNO
Molecular Weight251.34 g/mol
Exact Mass251.17
IUPAC NameN-[(2,2-dimethylcyclopropyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)NCC2CC2(C)C)cc1F
InChIInChI=1S/C15H22FNO/c1-10(17-9-12-8-15(12,2)3)11-5-6-14(18-4)13(16)7-11/h5-7,10,12,17H,8-9H2,1-4H3
InChIKeyOFCGAEMDDPCBJB-UHFFFAOYSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 113348515
1-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105415550
2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]ethanol
CID 29039036
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 115897048
(2R)-1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 103906950
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 60857448
1-(3,4-dimethoxyphenyl)-N-[(2,2-dimethylcyclopropyl)methyl]propan-1-amine
CID 103902141
1-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]cyclopentan-1-ol
CID 65107365
1-(3-fluoro-4-methoxyphenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 60697209
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-7-methyloctan-1-amine
CID 43100590
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,3-dimethylcyclopentan-1-amine
CID 80705092
N-[(5-bromofuran-2-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 43225812

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The IUPAC name of N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine (CID 113348517) is N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The canonical SMILES for N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine is COc1ccc(C(C)NCC2CC2(C)C)cc1F.
What is the InChIKey of N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
The InChIKey is OFCGAEMDDPCBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO/c1-10(17-9-12-8-15(12,2)3)11-5-6-14(18-4)13(16)7-11/h5-7,10,12,17H,8-9H2,1-4H3.
What are the key properties of N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine?
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine has a molecular weight of 251.34 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine is sourced from PubChem (CID 113348517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).