N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine

C14H23FN2O — CID 81106317

IUPACN'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
SMILESCOc1cccc(C(CNCCCF)N(C)C)c1
InChIInChI=1S/C14H23FN2O/c1-17(2)14(11-16-9-5-8-15)12-6-4-7-13(10-12)18-3/h4,6-7,10,14,16H,5,8-9,11H2,1-3H3
InChIKeyKGCLSBUTUSEVGS-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.25
Rot. Bonds8

About N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine

N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine (PubChem CID 81106317) has the molecular formula C14H23FN2O and a molecular weight of 254.35 g/mol. Its IUPAC name is N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
PubChem CID81106317
Molecular FormulaC14H23FN2O
Molecular Weight254.35 g/mol
Exact Mass254.18
IUPAC NameN'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
SMILESCOc1cccc(C(CNCCCF)N(C)C)c1
InChIInChI=1S/C14H23FN2O/c1-17(2)14(11-16-9-5-8-15)12-6-4-7-13(10-12)18-3/h4,6-7,10,14,16H,5,8-9,11H2,1-3H3
InChIKeyKGCLSBUTUSEVGS-UHFFFAOYSA-N
XLogP2.25
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.25
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'-ethyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 43177837
N'-but-3-ynyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 55210968
N'-(2,2-dimethoxyethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 63686447
methyl 3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]propanoate
CID 43093101
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 103605338
4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile
CID 65248514
1-(3-methoxyphenyl)-N,N-dimethyl-N'-[(3,4,5-trifluorophenyl)methyl]ethane-1,2-diamine
CID 119126444
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-pyrazol-1-ylethyl)ethane-1,2-diamine
CID 61491656
N'-[(E)-3-chloroprop-2-enyl]-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 107899641
N'-(cyclobutylmethyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 65458499
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(3-methylbut-2-enyl)ethane-1,2-diamine
CID 103605370
4-[[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]methyl]phenol
CID 43823560

Frequently Asked Questions

What is the IUPAC name of N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine?
The IUPAC name of N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine (CID 81106317) is N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine is COc1cccc(C(CNCCCF)N(C)C)c1.
What is the InChIKey of N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine?
The InChIKey is KGCLSBUTUSEVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O/c1-17(2)14(11-16-9-5-8-15)12-6-4-7-13(10-12)18-3/h4,6-7,10,14,16H,5,8-9,11H2,1-3H3.
What are the key properties of N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine?
N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine has a molecular weight of 254.35 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-fluoropropyl)-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 81106317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).