4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline

C16H21F3N2 — CID 81117529

IUPAC4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(CN(CC2CC2)CC2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2/c17-16(18,19)15-7-14(20)6-5-13(15)10-21(8-11-1-2-11)9-12-3-4-12/h5-7,11-12H,1-4,8-10,20H2
InChIKeyZAKLKJSQXFMXRU-UHFFFAOYSA-N
MW298.35 g/mol
LogP3.91
Rot. Bonds6

About 4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline

4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline (PubChem CID 81117529) has the molecular formula C16H21F3N2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
PubChem CID81117529
Molecular FormulaC16H21F3N2
Molecular Weight298.35 g/mol
Exact Mass298.17
IUPAC Name4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
SMILESNc1ccc(CN(CC2CC2)CC2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2/c17-16(18,19)15-7-14(20)6-5-13(15)10-21(8-11-1-2-11)9-12-3-4-12/h5-7,11-12H,1-4,8-10,20H2
InChIKeyZAKLKJSQXFMXRU-UHFFFAOYSA-N
XLogP3.91
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117963
4-[[cyclopentylmethyl(methyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81116864
4-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117129
N-[[4-amino-2-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpiperidin-3-amine
CID 81117134
4-[[bis(2-methoxyethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81118120
4-[[methyl(oxan-2-ylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81116723
4-[[cyclohexyl(ethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117404
4-(fluoromethyl)-3-(trifluoromethyl)aniline
CID 91883575
4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117539
4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]-3-(trifluoromethyl)aniline
CID 81117841
4-(2-cyclopropylethoxymethyl)-3-(trifluoromethyl)aniline
CID 106199866
4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]-3-(trifluoromethyl)aniline
CID 81117739

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline (CID 81117529) is 4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline is Nc1ccc(CN(CC2CC2)CC2CC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is ZAKLKJSQXFMXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2/c17-16(18,19)15-7-14(20)6-5-13(15)10-21(8-11-1-2-11)9-12-3-4-12/h5-7,11-12H,1-4,8-10,20H2.
What are the key properties of 4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline?
4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 298.35 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81117529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).