N-(butylamino)-N-[2-methyl-5-(trifluoromethyl)anilino]methanamine

C13H20F3N3 — CID 146594709

IUPACN-(butylamino)-N-[2-methyl-5-(trifluoromethyl)anilino]methanamine
SMILESCCCCNN(C)Nc1cc(C(F)(F)F)ccc1C
InChIInChI=1S/C13H20F3N3/c1-4-5-8-17-19(3)18-12-9-11(13(14,15)16)7-6-10(12)2/h6-7,9,17-18H,4-5,8H2,1-3H3
InChIKeyVHJCCYVNFQASJR-UHFFFAOYSA-N
MW275.32 g/mol
LogP3.58
Rot. Bonds6

About N-(butylamino)-N-[2-methyl-5-(trifluoromethyl)anilino]methanamine

N-(butylamino)-N-[2-methyl-5-(trifluoromethyl)anilino]methanamine (PubChem CID 146594709) has the molecular formula C13H20F3N3 and a molecular weight of 275.32 g/mol. Its IUPAC name is N-(butylamino)-N-[2-methyl-5-(trifluoromethyl)anilino]methanamine.

Molecular Properties

Compound NameN-(butylamino)-N-[2-methyl-5-(trifluoromethyl)anilino]methanamine
PubChem CID146594709
Molecular FormulaC13H20F3N3
Molecular Weight275.32 g/mol
Exact Mass275.16
IUPAC NameN-(butylamino)-N-[2-methyl-5-(trifluoromethyl)anilino]methanamine
SMILESCCCCNN(C)Nc1cc(C(F)(F)F)ccc1C
InChIInChI=1S/C13H20F3N3/c1-4-5-8-17-19(3)18-12-9-11(13(14,15)16)7-6-10(12)2/h6-7,9,17-18H,4-5,8H2,1-3H3
InChIKeyVHJCCYVNFQASJR-UHFFFAOYSA-N
XLogP3.58
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 115670789
2-methyl-N-octan-2-yl-5-(trifluoromethyl)aniline
CID 66480732
N-ethyl-2-methyl-5-(trifluoromethyl)aniline
CID 66480929
2-methyl-N-pentan-2-yl-5-(trifluoromethyl)aniline
CID 66481332
2-methyl-N-oxido-5-(trifluoromethyl)aniline
CID 176656270
(2R)-2-amino-N-[2-methyl-5-(trifluoromethyl)phenyl]pentanamide
CID 103794824
(Z)-2-ethyl-4-[2-methyl-5-(trifluoromethyl)anilino]but-2-enoic acid
CID 103255420
3-[methyl-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid
CID 66477759
2-(butylamino)-5-(trifluoromethyl)benzoic acid
CID 22143324
4-hydroxy-N-[2-methyl-5-(trifluoromethyl)phenyl]butanamide
CID 79192569
2-methyl-N-(3-methylpentan-2-yl)-5-(trifluoromethyl)aniline
CID 66478753
2-amino-N-[2-(butylamino)-5-(trifluoromethyl)phenyl]acetamide
CID 119290968

Frequently Asked Questions

What is the IUPAC name of N-(butylamino)-N-[2-methyl-5-(trifluoromethyl)anilino]methanamine?
The IUPAC name of N-(butylamino)-N-[2-methyl-5-(trifluoromethyl)anilino]methanamine (CID 146594709) is N-(butylamino)-N-[2-methyl-5-(trifluoromethyl)anilino]methanamine.
What is the SMILES notation for N-(butylamino)-N-[2-methyl-5-(trifluoromethyl)anilino]methanamine?
The canonical SMILES for N-(butylamino)-N-[2-methyl-5-(trifluoromethyl)anilino]methanamine is CCCCNN(C)Nc1cc(C(F)(F)F)ccc1C.
What is the InChIKey of N-(butylamino)-N-[2-methyl-5-(trifluoromethyl)anilino]methanamine?
The InChIKey is VHJCCYVNFQASJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3/c1-4-5-8-17-19(3)18-12-9-11(13(14,15)16)7-6-10(12)2/h6-7,9,17-18H,4-5,8H2,1-3H3.
What are the key properties of N-(butylamino)-N-[2-methyl-5-(trifluoromethyl)anilino]methanamine?
N-(butylamino)-N-[2-methyl-5-(trifluoromethyl)anilino]methanamine has a molecular weight of 275.32 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butylamino)-N-[2-methyl-5-(trifluoromethyl)anilino]methanamine is sourced from PubChem (CID 146594709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).