2-methyl-N-[3-[3-(2-phenylpropan-2-ylamino)propoxy]phenyl]quinolin-4-amine

C28H31N3O — CID 10071079

IUPAC2-methyl-N-[3-[3-(2-phenylpropan-2-ylamino)propoxy]phenyl]quinolin-4-amine
SMILESCc1cc(Nc2cccc(OCCCNC(C)(C)c3ccccc3)c2)c2ccccc2n1
InChIInChI=1S/C28H31N3O/c1-21-19-27(25-15-7-8-16-26(25)30-21)31-23-13-9-14-24(20-23)32-18-10-17-29-28(2,3)22-11-5-4-6-12-22/h4-9,11-16,19-20,29H,10,17-18H2,1-3H3,(H,30,31)
InChIKeyXJJAAEOYNXFFET-UHFFFAOYSA-N
MW425.58 g/mol
LogP6.58
Rot. Bonds9

About 2-methyl-N-[3-[3-(2-phenylpropan-2-ylamino)propoxy]phenyl]quinolin-4-amine

2-methyl-N-[3-[3-(2-phenylpropan-2-ylamino)propoxy]phenyl]quinolin-4-amine (PubChem CID 10071079) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-methyl-N-[3-[3-(2-phenylpropan-2-ylamino)propoxy]phenyl]quinolin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[3-[3-(2-phenylpropan-2-ylamino)propoxy]phenyl]quinolin-4-amine
PubChem CID10071079
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name2-methyl-N-[3-[3-(2-phenylpropan-2-ylamino)propoxy]phenyl]quinolin-4-amine
SMILESCc1cc(Nc2cccc(OCCCNC(C)(C)c3ccccc3)c2)c2ccccc2n1
InChIInChI=1S/C28H31N3O/c1-21-19-27(25-15-7-8-16-26(25)30-21)31-23-13-9-14-24(20-23)32-18-10-17-29-28(2,3)22-11-5-4-6-12-22/h4-9,11-16,19-20,29H,10,17-18H2,1-3H3,(H,30,31)
InChIKeyXJJAAEOYNXFFET-UHFFFAOYSA-N
XLogP6.58
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
CID 59644216
4-benzyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
CID 58958150
4-hexyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxylic acid
CID 59644326
3-[(2-methylquinolin-4-yl)amino]benzoic acid
CID 43419955
2-methyl-N-[3-(3-piperidin-1-ylpropoxy)-5-(trifluoromethyl)phenyl]quinolin-4-amine
CID 59644155
3-[(2-methylquinolin-4-yl)amino]benzamide
CID 90862215
N-(3-butoxypropyl)-2-methylquinolin-4-amine
CID 112810282
4-(3-methoxyanilino)-2-methylquinolin-7-ol;hydrochloride
CID 135802999
4-[(2-methylquinolin-4-yl)amino]phenol
CID 939157
bis(N,N'-bis(2-methylquinolin-4-yl)decane-1,10-diamine);bis(N,N'-bis(2-methylquinolin-4-yl)dodecane-1,12-diamine);hydrate
CID 158378182
N,4-dibenzyl-N-methyl-1-[2-[3-[(2-methylquinolin-4-yl)amino]phenoxy]ethyl]piperidine-4-carboxamide
CID 59644209
N-(4-chlorobutyl)-2-methylquinolin-4-amine
CID 106845127

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[3-(2-phenylpropan-2-ylamino)propoxy]phenyl]quinolin-4-amine?
The IUPAC name of 2-methyl-N-[3-[3-(2-phenylpropan-2-ylamino)propoxy]phenyl]quinolin-4-amine (CID 10071079) is 2-methyl-N-[3-[3-(2-phenylpropan-2-ylamino)propoxy]phenyl]quinolin-4-amine.
What is the SMILES notation for 2-methyl-N-[3-[3-(2-phenylpropan-2-ylamino)propoxy]phenyl]quinolin-4-amine?
The canonical SMILES for 2-methyl-N-[3-[3-(2-phenylpropan-2-ylamino)propoxy]phenyl]quinolin-4-amine is Cc1cc(Nc2cccc(OCCCNC(C)(C)c3ccccc3)c2)c2ccccc2n1.
What is the InChIKey of 2-methyl-N-[3-[3-(2-phenylpropan-2-ylamino)propoxy]phenyl]quinolin-4-amine?
The InChIKey is XJJAAEOYNXFFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-21-19-27(25-15-7-8-16-26(25)30-21)31-23-13-9-14-24(20-23)32-18-10-17-29-28(2,3)22-11-5-4-6-12-22/h4-9,11-16,19-20,29H,10,17-18H2,1-3H3,(H,30,31).
What are the key properties of 2-methyl-N-[3-[3-(2-phenylpropan-2-ylamino)propoxy]phenyl]quinolin-4-amine?
2-methyl-N-[3-[3-(2-phenylpropan-2-ylamino)propoxy]phenyl]quinolin-4-amine has a molecular weight of 425.58 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[3-(2-phenylpropan-2-ylamino)propoxy]phenyl]quinolin-4-amine is sourced from PubChem (CID 10071079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).