1-(2-fluorophenyl)-N'-(3-methoxypropyl)-N,N',2-trimethylpropane-1,3-diamine

C16H27FN2O — CID 115996926

IUPAC1-(2-fluorophenyl)-N'-(3-methoxypropyl)-N,N',2-trimethylpropane-1,3-diamine
SMILESCNC(c1ccccc1F)C(C)CN(C)CCCOC
InChIInChI=1S/C16H27FN2O/c1-13(12-19(3)10-7-11-20-4)16(18-2)14-8-5-6-9-15(14)17/h5-6,8-9,13,16,18H,7,10-12H2,1-4H3
InChIKeyVSJWNLFQLPNVGW-UHFFFAOYSA-N
MW282.40 g/mol
LogP2.69
Rot. Bonds9

About 1-(2-fluorophenyl)-N'-(3-methoxypropyl)-N,N',2-trimethylpropane-1,3-diamine

1-(2-fluorophenyl)-N'-(3-methoxypropyl)-N,N',2-trimethylpropane-1,3-diamine (PubChem CID 115996926) has the molecular formula C16H27FN2O and a molecular weight of 282.40 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N'-(3-methoxypropyl)-N,N',2-trimethylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N'-(3-methoxypropyl)-N,N',2-trimethylpropane-1,3-diamine
PubChem CID115996926
Molecular FormulaC16H27FN2O
Molecular Weight282.40 g/mol
Exact Mass282.21
IUPAC Name1-(2-fluorophenyl)-N'-(3-methoxypropyl)-N,N',2-trimethylpropane-1,3-diamine
SMILESCNC(c1ccccc1F)C(C)CN(C)CCCOC
InChIInChI=1S/C16H27FN2O/c1-13(12-19(3)10-7-11-20-4)16(18-2)14-8-5-6-9-15(14)17/h5-6,8-9,13,16,18H,7,10-12H2,1-4H3
InChIKeyVSJWNLFQLPNVGW-UHFFFAOYSA-N
XLogP2.69
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 52.69
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-(2-fluorophenyl)-N,N',2-trimethylpropane-1,3-diamine
CID 112679820
1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine
CID 115996979
1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine
CID 115997000
N-ethyl-1-(2-fluorophenyl)-N',2-dimethyl-N'-pentylpropane-1,3-diamine
CID 115996740
1-(2-fluorophenyl)-N'-(2-methoxyethyl)-N',2-dimethylpropane-1,3-diamine
CID 112679868
N'-(2-ethoxyethyl)-N-ethyl-1-(2-fluorophenyl)-N',2-dimethylpropane-1,3-diamine
CID 115997007
1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
CID 115996809
N'-butan-2-yl-N'-ethyl-1-(2-fluorophenyl)-N,2-dimethylpropane-1,3-diamine
CID 115996733
1-(2-fluorophenyl)-N,2-dimethylbutane-1,4-diamine
CID 116949640
N'-cyclopropyl-1-(2-fluorophenyl)-N,2-dimethyl-N'-propylpropane-1,3-diamine
CID 115996737
N'-ethyl-1-(2-fluorophenyl)-N,2-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
CID 115996806
N'-cyclopropyl-1-(2-fluorophenyl)-N,2-dimethyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 115996833

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N'-(3-methoxypropyl)-N,N',2-trimethylpropane-1,3-diamine?
The IUPAC name of 1-(2-fluorophenyl)-N'-(3-methoxypropyl)-N,N',2-trimethylpropane-1,3-diamine (CID 115996926) is 1-(2-fluorophenyl)-N'-(3-methoxypropyl)-N,N',2-trimethylpropane-1,3-diamine.
What is the SMILES notation for 1-(2-fluorophenyl)-N'-(3-methoxypropyl)-N,N',2-trimethylpropane-1,3-diamine?
The canonical SMILES for 1-(2-fluorophenyl)-N'-(3-methoxypropyl)-N,N',2-trimethylpropane-1,3-diamine is CNC(c1ccccc1F)C(C)CN(C)CCCOC.
What is the InChIKey of 1-(2-fluorophenyl)-N'-(3-methoxypropyl)-N,N',2-trimethylpropane-1,3-diamine?
The InChIKey is VSJWNLFQLPNVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O/c1-13(12-19(3)10-7-11-20-4)16(18-2)14-8-5-6-9-15(14)17/h5-6,8-9,13,16,18H,7,10-12H2,1-4H3.
What are the key properties of 1-(2-fluorophenyl)-N'-(3-methoxypropyl)-N,N',2-trimethylpropane-1,3-diamine?
1-(2-fluorophenyl)-N'-(3-methoxypropyl)-N,N',2-trimethylpropane-1,3-diamine has a molecular weight of 282.40 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N'-(3-methoxypropyl)-N,N',2-trimethylpropane-1,3-diamine is sourced from PubChem (CID 115996926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).