1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine

C12H19FN2 — CID 115203879

IUPAC1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine
SMILESCC(N)CCCNCc1cccc(F)c1
InChIInChI=1S/C12H19FN2/c1-10(14)4-3-7-15-9-11-5-2-6-12(13)8-11/h2,5-6,8,10,15H,3-4,7,9,14H2,1H3
InChIKeyRQOTXVCFVLWQME-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.04
Rot. Bonds6

About 1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine

1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine (PubChem CID 115203879) has the molecular formula C12H19FN2 and a molecular weight of 210.30 g/mol. Its IUPAC name is 1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine.

Molecular Properties

Compound Name1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine
PubChem CID115203879
Molecular FormulaC12H19FN2
Molecular Weight210.30 g/mol
Exact Mass210.15
IUPAC Name1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine
SMILESCC(N)CCCNCc1cccc(F)c1
InChIInChI=1S/C12H19FN2/c1-10(14)4-3-7-15-9-11-5-2-6-12(13)8-11/h2,5-6,8,10,15H,3-4,7,9,14H2,1H3
InChIKeyRQOTXVCFVLWQME-UHFFFAOYSA-N
XLogP2.04
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-[(3-fluorophenyl)methylamino]butan-2-ol
CID 96500370
3-[(3-fluorophenyl)methylamino]propan-1-ol
CID 28714303
(2R)-4-(3-fluorophenyl)butan-2-amine
CID 22831507
4-ethoxy-N-[(3-fluorophenyl)methyl]butan-1-amine
CID 115584501
N-[2-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83157209
N-[(3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 60977027
N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711826
N-[(3-fluorophenyl)methyl]-3-(1-phenylethoxy)propan-1-amine
CID 78816669
2-[(3-fluorophenyl)methylamino]ethanol
CID 10866749
N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723148
5-amino-N-[2-(3-fluorophenyl)ethyl]hexanamide
CID 82849123
N-[(3-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757618

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine?
The IUPAC name of 1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine (CID 115203879) is 1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine.
What is the SMILES notation for 1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine?
The canonical SMILES for 1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine is CC(N)CCCNCc1cccc(F)c1.
What is the InChIKey of 1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine?
The InChIKey is RQOTXVCFVLWQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2/c1-10(14)4-3-7-15-9-11-5-2-6-12(13)8-11/h2,5-6,8,10,15H,3-4,7,9,14H2,1H3.
What are the key properties of 1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine?
1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine has a molecular weight of 210.30 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine is sourced from PubChem (CID 115203879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).