3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-ethylquinolin-2-amine

C29H31F6N3 — CID 140504532

IUPAC3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-ethylquinolin-2-amine
SMILESCCc1cccc2cc(CNCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(N(CC3CC3)CC3CC3)nc12
InChIInChI=1S/C29H31F6N3/c1-2-21-4-3-5-22-12-23(27(37-26(21)22)38(16-18-6-7-18)17-19-8-9-19)15-36-14-20-10-24(28(30,31)32)13-25(11-20)29(33,34)35/h3-5,10-13,18-19,36H,2,6-9,14-17H2,1H3
InChIKeyPAKRRGVRKYAWCB-UHFFFAOYSA-N
MW535.58 g/mol
LogP7.75
Rot. Bonds10

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-ethylquinolin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-ethylquinolin-2-amine (PubChem CID 140504532) has the molecular formula C29H31F6N3 and a molecular weight of 535.58 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-ethylquinolin-2-amine.

Molecular Properties

Compound Name3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-ethylquinolin-2-amine
PubChem CID140504532
Molecular FormulaC29H31F6N3
Molecular Weight535.58 g/mol
Exact Mass535.24
IUPAC Name3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-ethylquinolin-2-amine
SMILESCCc1cccc2cc(CNCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(N(CC3CC3)CC3CC3)nc12
InChIInChI=1S/C29H31F6N3/c1-2-21-4-3-5-22-12-23(27(37-26(21)22)38(16-18-6-7-18)17-19-8-9-19)15-36-14-20-10-24(28(30,31)32)13-25(11-20)29(33,34)35/h3-5,10-13,18-19,36H,2,6-9,14-17H2,1H3
InChIKeyPAKRRGVRKYAWCB-UHFFFAOYSA-N
XLogP7.75
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-ethylquinolin-2-amine with MolForge

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Related Compounds

2-[amino(methyl)amino]-1-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine
CID 130282150
6-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-2,3-dimethylimidazo[4,5-b]pyridin-5-amine
CID 58795827
3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N-(cyclopentylmethyl)-N-ethylpyrazin-2-amine
CID 58689753
ethyl 2-[amino-[(E)-[amino-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]methylidene]amino]amino]acetate
CID 144627349
2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]ethanol
CID 23729469
2-N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-2-N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-4-N,4-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 90365411
8-chloro-N,N-bis(cyclopropylmethyl)-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine
CID 90145753
N,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]quinolin-2-amine
CID 118642707
ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate
CID 118642712
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyl-1,2,3-triaza-4-azanidacyclopent-5-en-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)-6-fluoropyridin-2-amine
CID 163568664
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4-methyl-1,3-oxazol-2-amine
CID 11621285
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-phenylmethanamine
CID 42776865

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-ethylquinolin-2-amine?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-ethylquinolin-2-amine (CID 140504532) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-ethylquinolin-2-amine.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-ethylquinolin-2-amine?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-ethylquinolin-2-amine is CCc1cccc2cc(CNCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(N(CC3CC3)CC3CC3)nc12.
What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-ethylquinolin-2-amine?
The InChIKey is PAKRRGVRKYAWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N3/c1-2-21-4-3-5-22-12-23(27(37-26(21)22)38(16-18-6-7-18)17-19-8-9-19)15-36-14-20-10-24(28(30,31)32)13-25(11-20)29(33,34)35/h3-5,10-13,18-19,36H,2,6-9,14-17H2,1H3.
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-ethylquinolin-2-amine?
3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-ethylquinolin-2-amine has a molecular weight of 535.58 g/mol, XLogP of 7.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-N,N-bis(cyclopropylmethyl)-8-ethylquinolin-2-amine is sourced from PubChem (CID 140504532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).