1-(3-fluorophenyl)-N-methyl-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine

C18H31FN2 — CID 63493726

IUPAC1-(3-fluorophenyl)-N-methyl-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCCCCCN(CCC(NC)c1cccc(F)c1)C(C)C
InChIInChI=1S/C18H31FN2/c1-5-6-7-12-21(15(2)3)13-11-18(20-4)16-9-8-10-17(19)14-16/h8-10,14-15,18,20H,5-7,11-13H2,1-4H3
InChIKeyASSCIVCIDXIZAX-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.38
Rot. Bonds10

About 1-(3-fluorophenyl)-N-methyl-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine

1-(3-fluorophenyl)-N-methyl-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 63493726) has the molecular formula C18H31FN2 and a molecular weight of 294.46 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-methyl-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-methyl-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine
PubChem CID63493726
Molecular FormulaC18H31FN2
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC Name1-(3-fluorophenyl)-N-methyl-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCCCCCN(CCC(NC)c1cccc(F)c1)C(C)C
InChIInChI=1S/C18H31FN2/c1-5-6-7-12-21(15(2)3)13-11-18(20-4)16-9-8-10-17(19)14-16/h8-10,14-15,18,20H,5-7,11-13H2,1-4H3
InChIKeyASSCIVCIDXIZAX-UHFFFAOYSA-N
XLogP4.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-N-methyl-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine
CID 63493912
N',N'-dibutyl-1-(3-fluorophenyl)-N-methylpropane-1,3-diamine
CID 63482175
1-(3-fluorophenyl)-N-methylheptan-1-amine
CID 62607373
1-(3-fluorophenyl)-N,N',N'-trimethylpropane-1,3-diamine
CID 62644803
2-[[3-(3-fluorophenyl)-3-(methylamino)propyl]-methylamino]propan-1-ol
CID 104554627
1-(3-fluorophenyl)-N,N'-dimethyl-N'-(4-methylcyclohexyl)propane-1,3-diamine
CID 62643009
(1R)-1-(3-fluorophenyl)-N-methylpropan-1-amine
CID 93312415
N'-butyl-N,N'-diethyl-1-(3-fluorophenyl)propane-1,3-diamine
CID 62644965
1-(3-fluorophenyl)-N,3-dimethylpentan-1-amine
CID 62607548
2-butan-2-ylsulfanyl-1-(3-fluorophenyl)-N-methylethanamine
CID 65136489
N'-ethyl-1-(3-fluorophenyl)-N'-propan-2-ylpropane-1,3-diamine
CID 62645505
1-(3,4-dimethylphenyl)-N-methyl-N'-pentyl-N'-propan-2-ylethane-1,2-diamine
CID 63468338

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-methyl-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of 1-(3-fluorophenyl)-N-methyl-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine (CID 63493726) is 1-(3-fluorophenyl)-N-methyl-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for 1-(3-fluorophenyl)-N-methyl-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for 1-(3-fluorophenyl)-N-methyl-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine is CCCCCN(CCC(NC)c1cccc(F)c1)C(C)C.
What is the InChIKey of 1-(3-fluorophenyl)-N-methyl-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is ASSCIVCIDXIZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN2/c1-5-6-7-12-21(15(2)3)13-11-18(20-4)16-9-8-10-17(19)14-16/h8-10,14-15,18,20H,5-7,11-13H2,1-4H3.
What are the key properties of 1-(3-fluorophenyl)-N-methyl-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine?
1-(3-fluorophenyl)-N-methyl-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 294.46 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-methyl-N'-pentyl-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 63493726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).