1-(4-fluorophenyl)-N'-(2,4,4-trimethylpentan-2-yl)butane-1,4-diamine

C18H31FN2 — CID 15181339

IUPAC1-(4-fluorophenyl)-N'-(2,4,4-trimethylpentan-2-yl)butane-1,4-diamine
SMILESCC(C)(C)CC(C)(C)NCCCC(N)c1ccc(F)cc1
InChIInChI=1S/C18H31FN2/c1-17(2,3)13-18(4,5)21-12-6-7-16(20)14-8-10-15(19)11-9-14/h8-11,16,21H,6-7,12-13,20H2,1-5H3
InChIKeyHLQUHWOFPYANNM-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.41
Rot. Bonds7

About 1-(4-fluorophenyl)-N'-(2,4,4-trimethylpentan-2-yl)butane-1,4-diamine

1-(4-fluorophenyl)-N'-(2,4,4-trimethylpentan-2-yl)butane-1,4-diamine (PubChem CID 15181339) has the molecular formula C18H31FN2 and a molecular weight of 294.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N'-(2,4,4-trimethylpentan-2-yl)butane-1,4-diamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N'-(2,4,4-trimethylpentan-2-yl)butane-1,4-diamine
PubChem CID15181339
Molecular FormulaC18H31FN2
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC Name1-(4-fluorophenyl)-N'-(2,4,4-trimethylpentan-2-yl)butane-1,4-diamine
SMILESCC(C)(C)CC(C)(C)NCCCC(N)c1ccc(F)cc1
InChIInChI=1S/C18H31FN2/c1-17(2,3)13-18(4,5)21-12-6-7-16(20)14-8-10-15(19)11-9-14/h8-11,16,21H,6-7,12-13,20H2,1-5H3
InChIKeyHLQUHWOFPYANNM-UHFFFAOYSA-N
XLogP4.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.41
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

1-(4-fluorophenyl)-N'-methylbutane-1,4-diamine
CID 116933824
1-(4-fluorophenyl)-N'-methylpropane-1,3-diamine
CID 116932883
1-(4-fluorophenyl)pentan-1-amine;hydrochloride
CID 86262916
N'-dodecyl-1-(4-fluorophenyl)propane-1,3-diamine
CID 10088401
1-(4-fluorophenyl)-N'-hexadecylpropane-1,3-diamine;dihydrochloride
CID 19996168
1-(4-fluorophenyl)pentane-1,4-diamine
CID 116934284
1-(4-fluorophenyl)-N'-(4-octylphenyl)propane-1,3-diamine
CID 15181347
(1R)-1-(4-fluorophenyl)propane-1,3-diamine;hydrochloride
CID 171199114
4-(4-tert-butylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride
CID 19996188
4-decylsulfanyl-1-(4-fluorophenyl)butan-1-amine;hydrochloride
CID 19996202
4-(3-tert-butylphenoxy)-1-(4-fluorophenyl)butan-1-amine
CID 10313625
N'-(4-butylphenyl)-1-(4-fluorophenyl)propane-1,3-diamine;dihydrochloride
CID 19996189

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N'-(2,4,4-trimethylpentan-2-yl)butane-1,4-diamine?
The IUPAC name of 1-(4-fluorophenyl)-N'-(2,4,4-trimethylpentan-2-yl)butane-1,4-diamine (CID 15181339) is 1-(4-fluorophenyl)-N'-(2,4,4-trimethylpentan-2-yl)butane-1,4-diamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N'-(2,4,4-trimethylpentan-2-yl)butane-1,4-diamine?
The canonical SMILES for 1-(4-fluorophenyl)-N'-(2,4,4-trimethylpentan-2-yl)butane-1,4-diamine is CC(C)(C)CC(C)(C)NCCCC(N)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N'-(2,4,4-trimethylpentan-2-yl)butane-1,4-diamine?
The InChIKey is HLQUHWOFPYANNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN2/c1-17(2,3)13-18(4,5)21-12-6-7-16(20)14-8-10-15(19)11-9-14/h8-11,16,21H,6-7,12-13,20H2,1-5H3.
What are the key properties of 1-(4-fluorophenyl)-N'-(2,4,4-trimethylpentan-2-yl)butane-1,4-diamine?
1-(4-fluorophenyl)-N'-(2,4,4-trimethylpentan-2-yl)butane-1,4-diamine has a molecular weight of 294.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N'-(2,4,4-trimethylpentan-2-yl)butane-1,4-diamine is sourced from PubChem (CID 15181339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).