N-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline;prop-1-ene;pyrimidin-5-ylmethanamine

C27H45FN4 — CID 144857611

IUPACN-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline;prop-1-ene;pyrimidin-5-ylmethanamine
SMILESC=CC.CCCC(C)(CCC(C)C)Nc1ccc(C(C)C)cc1F.NCc1cncnc1
InChIInChI=1S/C19H32FN.C5H7N3.C3H6/c1-7-11-19(6,12-10-14(2)3)21-18-9-8-16(15(4)5)13-17(18)20;6-1-5-2-7-4-8-3-5;1-3-2/h8-9,13-15,21H,7,10-12H2,1-6H3;2-4H,1,6H2;3H,1H2,2H3
InChIKeyZEJWWXVSNXPOMP-UHFFFAOYSA-N
MW444.68 g/mol
LogP7.48
Rot. Bonds9

About N-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline;prop-1-ene;pyrimidin-5-ylmethanamine

N-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline;prop-1-ene;pyrimidin-5-ylmethanamine (PubChem CID 144857611) has the molecular formula C27H45FN4 and a molecular weight of 444.68 g/mol. Its IUPAC name is N-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline;prop-1-ene;pyrimidin-5-ylmethanamine.

Molecular Properties

Compound NameN-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline;prop-1-ene;pyrimidin-5-ylmethanamine
PubChem CID144857611
Molecular FormulaC27H45FN4
Molecular Weight444.68 g/mol
Exact Mass444.36
IUPAC NameN-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline;prop-1-ene;pyrimidin-5-ylmethanamine
SMILESC=CC.CCCC(C)(CCC(C)C)Nc1ccc(C(C)C)cc1F.NCc1cncnc1
InChIInChI=1S/C19H32FN.C5H7N3.C3H6/c1-7-11-19(6,12-10-14(2)3)21-18-9-8-16(15(4)5)13-17(18)20;6-1-5-2-7-4-8-3-5;1-3-2/h8-9,13-15,21H,7,10-12H2,1-6H3;2-4H,1,6H2;3H,1H2,2H3
InChIKeyZEJWWXVSNXPOMP-UHFFFAOYSA-N
XLogP7.48
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.68
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline;prop-1-ene;pyrimidin-5-ylmethanamine with MolForge

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Related Compounds

N-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline
CID 144857612
N-ethyl-2-fluoro-4-propan-2-ylaniline
CID 134414271
(2-fluoro-4-propan-2-ylphenyl)hydrazine;hydrochloride
CID 138473582
2-(2-fluoroanilino)-2,5-dimethylhexan-1-ol
CID 61049721
2-fluoro-N-methyl-4-propan-2-ylaniline
CID 58786905
2-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2,4-dimethylpentane-1,2-diamine
CID 107303842
4-(aminomethyl)-N-(3-methylhexan-3-yl)aniline
CID 174182706
pyrimidin-5-ylmethanamine;hydrochloride
CID 53308484
pyrimidin-5-ylmethanamine;dihydrochloride
CID 86346472
1,2-difluoro-4-propan-2-ylbenzene;propane
CID 143774679
2-(2,2-dimethylpropyl)-1-fluoro-4-propan-2-ylbenzene;1-fluoro-2-(3-methylbutyl)-4-propan-2-ylbenzene
CID 158638695
2-amino-N-[1-(3,4-difluorophenyl)ethyl]-2-methylpentanamide
CID 60847704

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline;prop-1-ene;pyrimidin-5-ylmethanamine?
The IUPAC name of N-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline;prop-1-ene;pyrimidin-5-ylmethanamine (CID 144857611) is N-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline;prop-1-ene;pyrimidin-5-ylmethanamine.
What is the SMILES notation for N-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline;prop-1-ene;pyrimidin-5-ylmethanamine?
The canonical SMILES for N-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline;prop-1-ene;pyrimidin-5-ylmethanamine is C=CC.CCCC(C)(CCC(C)C)Nc1ccc(C(C)C)cc1F.NCc1cncnc1.
What is the InChIKey of N-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline;prop-1-ene;pyrimidin-5-ylmethanamine?
The InChIKey is ZEJWWXVSNXPOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FN.C5H7N3.C3H6/c1-7-11-19(6,12-10-14(2)3)21-18-9-8-16(15(4)5)13-17(18)20;6-1-5-2-7-4-8-3-5;1-3-2/h8-9,13-15,21H,7,10-12H2,1-6H3;2-4H,1,6H2;3H,1H2,2H3.
What are the key properties of N-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline;prop-1-ene;pyrimidin-5-ylmethanamine?
N-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline;prop-1-ene;pyrimidin-5-ylmethanamine has a molecular weight of 444.68 g/mol, XLogP of 7.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyloctan-4-yl)-2-fluoro-4-propan-2-ylaniline;prop-1-ene;pyrimidin-5-ylmethanamine is sourced from PubChem (CID 144857611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).