N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine

C12H18FNO2 — CID 81105409

IUPACN-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine
SMILESCOc1ccc(CNCCCF)c(OC)c1
InChIInChI=1S/C12H18FNO2/c1-15-11-5-4-10(12(8-11)16-2)9-14-7-3-6-13/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyBQEAZQQRDDHIBU-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.15
Rot. Bonds7

About N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine

N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine (PubChem CID 81105409) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine
PubChem CID81105409
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine
SMILESCOc1ccc(CNCCCF)c(OC)c1
InChIInChI=1S/C12H18FNO2/c1-15-11-5-4-10(12(8-11)16-2)9-14-7-3-6-13/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyBQEAZQQRDDHIBU-UHFFFAOYSA-N
XLogP2.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215620
N-[(2,4-dimethoxyphenyl)methyl]hexan-1-amine
CID 4722370
N-[(2,4-dimethoxyphenyl)methyl]heptan-1-amine
CID 4719115
2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
CID 115223928
2-[3-[(2,4-dimethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17213990
N-[(2,4-dimethoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 4105922
N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905855
5-[(2,4-dimethoxyphenyl)methylamino]pentanamide
CID 106234712
N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide
CID 103611740
3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
CID 28728146
N-[[2-(3-fluoropropoxy)-4-methoxyphenyl]methyl]ethanamine
CID 81107388
2-[2-[(2,4-dimethoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17295831

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine (CID 81105409) is N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine is COc1ccc(CNCCCF)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine?
The InChIKey is BQEAZQQRDDHIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-15-11-5-4-10(12(8-11)16-2)9-14-7-3-6-13/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine?
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine has a molecular weight of 227.28 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 81105409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).