N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

C16H27FN2O — CID 103881310

IUPACN-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCOc1cc(C(C)NCCCN(C)C(C)C)ccc1F
InChIInChI=1S/C16H27FN2O/c1-12(2)19(4)10-6-9-18-13(3)14-7-8-15(17)16(11-14)20-5/h7-8,11-13,18H,6,9-10H2,1-5H3
InChIKeyRQVLQNNYVAMUGB-UHFFFAOYSA-N
MW282.40 g/mol
LogP3.22
Rot. Bonds8

About N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 103881310) has the molecular formula C16H27FN2O and a molecular weight of 282.40 g/mol. Its IUPAC name is N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
PubChem CID103881310
Molecular FormulaC16H27FN2O
Molecular Weight282.40 g/mol
Exact Mass282.21
IUPAC NameN-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCOc1cc(C(C)NCCCN(C)C(C)C)ccc1F
InChIInChI=1S/C16H27FN2O/c1-12(2)19(4)10-6-9-18-13(3)14-7-8-15(17)16(11-14)20-5/h7-8,11-13,18H,6,9-10H2,1-5H3
InChIKeyRQVLQNNYVAMUGB-UHFFFAOYSA-N
XLogP3.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine
CID 82994195
N-[1-(3,4-difluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103716762
3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine
CID 115894721
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]pentan-1-amine
CID 82993667
3-[2-[1-(4-fluoro-3-methoxyphenyl)ethylamino]ethyl]-1,1-dimethylurea
CID 83116462
N-[1-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634707
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115879339
1-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 82994461
1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 82994028
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115879210
N-(2-ethoxyethyl)-1-(4-fluoro-3-methoxyphenyl)ethanamine
CID 82994797
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 82991380

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (CID 103881310) is N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is COc1cc(C(C)NCCCN(C)C(C)C)ccc1F.
What is the InChIKey of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is RQVLQNNYVAMUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O/c1-12(2)19(4)10-6-9-18-13(3)14-7-8-15(17)16(11-14)20-5/h7-8,11-13,18H,6,9-10H2,1-5H3.
What are the key properties of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 282.40 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 103881310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).