N-(cyclohexylmethyl)-2-[2-(trifluoromethyl)phenyl]ethanamine;2-N,4-N,4-N-trimethylquinazoline-2,4-diamine

C27H36F3N5 — CID 142230606

IUPACN-(cyclohexylmethyl)-2-[2-(trifluoromethyl)phenyl]ethanamine;2-N,4-N,4-N-trimethylquinazoline-2,4-diamine
SMILESCNc1nc(N(C)C)c2ccccc2n1.FC(F)(F)c1ccccc1CCNCC1CCCCC1
InChIInChI=1S/C16H22F3N.C11H14N4/c17-16(18,19)15-9-5-4-8-14(15)10-11-20-12-13-6-2-1-3-7-13;1-12-11-13-9-7-5-4-6-8(9)10(14-11)15(2)3/h4-5,8-9,13,20H,1-3,6-7,10-12H2;4-7H,1-3H3,(H,12,13,14)
InChIKeyBALNASWXIJGSMH-UHFFFAOYSA-N
MW487.61 g/mol
LogP6.16
Rot. Bonds7

About N-(cyclohexylmethyl)-2-[2-(trifluoromethyl)phenyl]ethanamine;2-N,4-N,4-N-trimethylquinazoline-2,4-diamine

N-(cyclohexylmethyl)-2-[2-(trifluoromethyl)phenyl]ethanamine;2-N,4-N,4-N-trimethylquinazoline-2,4-diamine (PubChem CID 142230606) has the molecular formula C27H36F3N5 and a molecular weight of 487.61 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[2-(trifluoromethyl)phenyl]ethanamine;2-N,4-N,4-N-trimethylquinazoline-2,4-diamine.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[2-(trifluoromethyl)phenyl]ethanamine;2-N,4-N,4-N-trimethylquinazoline-2,4-diamine
PubChem CID142230606
Molecular FormulaC27H36F3N5
Molecular Weight487.61 g/mol
Exact Mass487.29
IUPAC NameN-(cyclohexylmethyl)-2-[2-(trifluoromethyl)phenyl]ethanamine;2-N,4-N,4-N-trimethylquinazoline-2,4-diamine
SMILESCNc1nc(N(C)C)c2ccccc2n1.FC(F)(F)c1ccccc1CCNCC1CCCCC1
InChIInChI=1S/C16H22F3N.C11H14N4/c17-16(18,19)15-9-5-4-8-14(15)10-11-20-12-13-6-2-1-3-7-13;1-12-11-13-9-7-5-4-6-8(9)10(14-11)15(2)3/h4-5,8-9,13,20H,1-3,6-7,10-12H2;4-7H,1-3H3,(H,12,13,14)
InChIKeyBALNASWXIJGSMH-UHFFFAOYSA-N
XLogP6.16
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-methyl-5-(trifluoromethyl)benzenesulfonamide;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 142228403
1-(cyclohexylmethyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea
CID 87612122
2-[[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methylamino]methyl]-4-(trifluoromethoxy)phenol;methane
CID 157173583
N-(cyclohexylmethyl)-2,5-bis(trifluoromethyl)benzamide;4-N,4-N-dimethylquinazoline-2,4-diamine
CID 142229775
N-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 142228536
[2-[2-(cyclohexylamino)-2-oxoethoxy]phenyl]-oxoazanium;2-N,4-N,4-N-trimethylquinazoline-2,4-diamine
CID 142230267
4-N-(cyclopentylmethyl)-2-N-methylquinazoline-2,4-diamine
CID 80783719
2-N-[4-[[3-[4-bromo-2-(trifluoromethoxy)phenyl]propylamino]methyl]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;dihydrochloride
CID 87598214
2-[methyl-[2-(methylamino)quinazolin-4-yl]amino]cyclohexan-1-ol
CID 102640101
tert-butyl N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 68846239
N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]cyclohexanecarboxamide
CID 142228752
N,N-dimethyl-2-[4-[4-[(5-phenylpentylamino)methyl]cyclohexyl]butyl]quinazolin-4-amine
CID 142229578

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[2-(trifluoromethyl)phenyl]ethanamine;2-N,4-N,4-N-trimethylquinazoline-2,4-diamine?
The IUPAC name of N-(cyclohexylmethyl)-2-[2-(trifluoromethyl)phenyl]ethanamine;2-N,4-N,4-N-trimethylquinazoline-2,4-diamine (CID 142230606) is N-(cyclohexylmethyl)-2-[2-(trifluoromethyl)phenyl]ethanamine;2-N,4-N,4-N-trimethylquinazoline-2,4-diamine.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[2-(trifluoromethyl)phenyl]ethanamine;2-N,4-N,4-N-trimethylquinazoline-2,4-diamine?
The canonical SMILES for N-(cyclohexylmethyl)-2-[2-(trifluoromethyl)phenyl]ethanamine;2-N,4-N,4-N-trimethylquinazoline-2,4-diamine is CNc1nc(N(C)C)c2ccccc2n1.FC(F)(F)c1ccccc1CCNCC1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[2-(trifluoromethyl)phenyl]ethanamine;2-N,4-N,4-N-trimethylquinazoline-2,4-diamine?
The InChIKey is BALNASWXIJGSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N.C11H14N4/c17-16(18,19)15-9-5-4-8-14(15)10-11-20-12-13-6-2-1-3-7-13;1-12-11-13-9-7-5-4-6-8(9)10(14-11)15(2)3/h4-5,8-9,13,20H,1-3,6-7,10-12H2;4-7H,1-3H3,(H,12,13,14).
What are the key properties of N-(cyclohexylmethyl)-2-[2-(trifluoromethyl)phenyl]ethanamine;2-N,4-N,4-N-trimethylquinazoline-2,4-diamine?
N-(cyclohexylmethyl)-2-[2-(trifluoromethyl)phenyl]ethanamine;2-N,4-N,4-N-trimethylquinazoline-2,4-diamine has a molecular weight of 487.61 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[2-(trifluoromethyl)phenyl]ethanamine;2-N,4-N,4-N-trimethylquinazoline-2,4-diamine is sourced from PubChem (CID 142230606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).