(3Z,5E)-4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-5-methoxy-2-methylhepta-3,5-dien-1-amine

C19H27F3N2O — CID 143845420

IUPAC(3Z,5E)-4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-5-methoxy-2-methylhepta-3,5-dien-1-amine
SMILESC/C=C(OC)\C(=C/C(C)CN)c1ccc(C(F)(F)F)cc1CNCC
InChIInChI=1S/C19H27F3N2O/c1-5-18(25-4)17(9-13(3)11-23)16-8-7-15(19(20,21)22)10-14(16)12-24-6-2/h5,7-10,13,24H,6,11-12,23H2,1-4H3/b17-9-,18-5+
InChIKeySECLWOCUIUYMCW-AREBXERVSA-N
MW356.43 g/mol
LogP4.34
Rot. Bonds8

About (3Z,5E)-4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-5-methoxy-2-methylhepta-3,5-dien-1-amine

(3Z,5E)-4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-5-methoxy-2-methylhepta-3,5-dien-1-amine (PubChem CID 143845420) has the molecular formula C19H27F3N2O and a molecular weight of 356.43 g/mol. Its IUPAC name is (3Z,5E)-4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-5-methoxy-2-methylhepta-3,5-dien-1-amine.

Molecular Properties

Compound Name(3Z,5E)-4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-5-methoxy-2-methylhepta-3,5-dien-1-amine
PubChem CID143845420
Molecular FormulaC19H27F3N2O
Molecular Weight356.43 g/mol
Exact Mass356.21
IUPAC Name(3Z,5E)-4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-5-methoxy-2-methylhepta-3,5-dien-1-amine
SMILESC/C=C(OC)\C(=C/C(C)CN)c1ccc(C(F)(F)F)cc1CNCC
InChIInChI=1S/C19H27F3N2O/c1-5-18(25-4)17(9-13(3)11-23)16-8-7-15(19(20,21)22)10-14(16)12-24-6-2/h5,7-10,13,24H,6,11-12,23H2,1-4H3/b17-9-,18-5+
InChIKeySECLWOCUIUYMCW-AREBXERVSA-N
XLogP4.34
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(4Z,6E)-5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-6-methoxyocta-4,6-dienoic acid
CID 143845523
2-(ethylaminomethyl)-5-(trifluoromethyl)phenol
CID 82549994
N-[(4-tert-butyl-2-methylphenyl)methyl]ethanamine
CID 82470206
N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 102754125
(2S)-3-methoxy-2-methyl-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 99829185
methyl 2-[5-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-3-pyridinyl]acetate
CID 67212291
N-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 169489159
N-[[2-fluoro-5-[3-(trifluoromethyl)phenyl]phenyl]methyl]ethanamine
CID 62587369
2-[ethylamino(methoxy)methyl]-4-(trifluoromethyl)benzamide
CID 90785305
methyl 3-amino-2-[2-fluoro-5-(trifluoromethyl)anilino]propanoate
CID 114242293
ethyl (4Z,6E)-6-ethoxy-5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]octa-4,6-dienoate
CID 143845455
2-(aminomethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline
CID 62103801

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-5-methoxy-2-methylhepta-3,5-dien-1-amine?
The IUPAC name of (3Z,5E)-4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-5-methoxy-2-methylhepta-3,5-dien-1-amine (CID 143845420) is (3Z,5E)-4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-5-methoxy-2-methylhepta-3,5-dien-1-amine.
What is the SMILES notation for (3Z,5E)-4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-5-methoxy-2-methylhepta-3,5-dien-1-amine?
The canonical SMILES for (3Z,5E)-4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-5-methoxy-2-methylhepta-3,5-dien-1-amine is C/C=C(OC)\C(=C/C(C)CN)c1ccc(C(F)(F)F)cc1CNCC.
What is the InChIKey of (3Z,5E)-4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-5-methoxy-2-methylhepta-3,5-dien-1-amine?
The InChIKey is SECLWOCUIUYMCW-AREBXERVSA-N. The full InChI is InChI=1S/C19H27F3N2O/c1-5-18(25-4)17(9-13(3)11-23)16-8-7-15(19(20,21)22)10-14(16)12-24-6-2/h5,7-10,13,24H,6,11-12,23H2,1-4H3/b17-9-,18-5+.
What are the key properties of (3Z,5E)-4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-5-methoxy-2-methylhepta-3,5-dien-1-amine?
(3Z,5E)-4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-5-methoxy-2-methylhepta-3,5-dien-1-amine has a molecular weight of 356.43 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-4-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-5-methoxy-2-methylhepta-3,5-dien-1-amine is sourced from PubChem (CID 143845420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).