N-(3,3-dimethylbutyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine

C15H25FN2 — CID 62555230

IUPACN-(3,3-dimethylbutyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine
SMILESCN(CCNCCC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C15H25FN2/c1-15(2,3)9-10-17-11-12-18(4)14-7-5-13(16)6-8-14/h5-8,17H,9-12H2,1-4H3
InChIKeyCIIFKBVSQCRKRI-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.29
Rot. Bonds6

About N-(3,3-dimethylbutyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine

N-(3,3-dimethylbutyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine (PubChem CID 62555230) has the molecular formula C15H25FN2 and a molecular weight of 252.38 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine
PubChem CID62555230
Molecular FormulaC15H25FN2
Molecular Weight252.38 g/mol
Exact Mass252.20
IUPAC NameN-(3,3-dimethylbutyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine
SMILESCN(CCNCCC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C15H25FN2/c1-15(2,3)9-10-17-11-12-18(4)14-7-5-13(16)6-8-14/h5-8,17H,9-12H2,1-4H3
InChIKeyCIIFKBVSQCRKRI-UHFFFAOYSA-N
XLogP3.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.29
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

N-(3,3-dimethylbutyl)-N'-methyl-N'-phenylethane-1,2-diamine
CID 55085467
N'-(4-fluorophenyl)-N'-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 62555231
N-[2-(4-fluorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60687515
N-(2-butoxyethyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine
CID 62555568
N'-(4-fluorophenyl)-N',2,2-trimethylbutane-1,4-diamine
CID 65247212
N-(cyclohexylmethyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine
CID 62554245
4-fluoro-N-methyl-N-propylaniline
CID 23197529
4-(4-fluoro-N-methylanilino)-2-methyl-2-(methylamino)butan-1-ol
CID 64789532
N-(3-bromophenyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine
CID 63504087
N-butyl-4-fluoro-N-methylaniline
CID 70573878
N-[2-(N-ethyl-4-fluoroanilino)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 62554048
N'-(4-ethylphenyl)-N'-methyl-N-propylethane-1,2-diamine
CID 62003417

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine?
The IUPAC name of N-(3,3-dimethylbutyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine (CID 62555230) is N-(3,3-dimethylbutyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-(3,3-dimethylbutyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine?
The canonical SMILES for N-(3,3-dimethylbutyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine is CN(CCNCCC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of N-(3,3-dimethylbutyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine?
The InChIKey is CIIFKBVSQCRKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2/c1-15(2,3)9-10-17-11-12-18(4)14-7-5-13(16)6-8-14/h5-8,17H,9-12H2,1-4H3.
What are the key properties of N-(3,3-dimethylbutyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine?
N-(3,3-dimethylbutyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine has a molecular weight of 252.38 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine is sourced from PubChem (CID 62555230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).