4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine;hydrochloride

C25H32Cl2N4 — CID 121305179

IUPAC4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine;hydrochloride
SMILESCC(C)(C)NC1CCN(c2cc(NCc3ccc(Cl)cc3)nc3ccccc23)CC1.Cl
InChIInChI=1S/C25H31ClN4.ClH/c1-25(2,3)29-20-12-14-30(15-13-20)23-16-24(28-22-7-5-4-6-21(22)23)27-17-18-8-10-19(26)11-9-18;/h4-11,16,20,29H,12-15,17H2,1-3H3,(H,27,28);1H
InChIKeyDLXMKLHCUTYCGO-UHFFFAOYSA-N
MW459.47 g/mol
LogP6.28
Rot. Bonds5

About 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine;hydrochloride

4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine;hydrochloride (PubChem CID 121305179) has the molecular formula C25H32Cl2N4 and a molecular weight of 459.47 g/mol. Its IUPAC name is 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine;hydrochloride.

Molecular Properties

Compound Name4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine;hydrochloride
PubChem CID121305179
Molecular FormulaC25H32Cl2N4
Molecular Weight459.47 g/mol
Exact Mass458.20
IUPAC Name4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine;hydrochloride
SMILESCC(C)(C)NC1CCN(c2cc(NCc3ccc(Cl)cc3)nc3ccccc23)CC1.Cl
InChIInChI=1S/C25H31ClN4.ClH/c1-25(2,3)29-20-12-14-30(15-13-20)23-16-24(28-22-7-5-4-6-21(22)23)27-17-18-8-10-19(26)11-9-18;/h4-11,16,20,29H,12-15,17H2,1-3H3,(H,27,28);1H
InChIKeyDLXMKLHCUTYCGO-UHFFFAOYSA-N
XLogP6.28
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]amino]methyl]phenol
CID 158845027
4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinolin-6-ol;hydrochloride
CID 146441064
4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinolin-8-ol
CID 146441023
N-tert-butyl-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-4-amine
CID 86273574
4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-7-fluoro-8-methylquinolin-2-amine
CID 162001444
N-[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]-4-chlorobenzamide;N-tert-butylpiperidin-4-amine;4-chloro-N-(4-chloroquinolin-2-yl)benzamide
CID 159328751
4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carbonitrile;ethane
CID 145396540
2-(4-chlorophenyl)-4-(4-methylpiperidin-1-yl)quinoline
CID 70459272
N-benzyl-4-chloroquinolin-2-amine
CID 146441058
N-methyl-1-[4-(4-methylpiperidin-1-yl)quinolin-2-yl]methanamine
CID 63374156
4-N-tert-butyl-6-N-[(4-chlorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872702
tert-butyl N-[1-(2-ethylquinolin-4-yl)piperidin-4-yl]carbamate
CID 133400609

Frequently Asked Questions

What is the IUPAC name of 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine;hydrochloride?
The IUPAC name of 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine;hydrochloride (CID 121305179) is 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine;hydrochloride.
What is the SMILES notation for 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine;hydrochloride?
The canonical SMILES for 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine;hydrochloride is CC(C)(C)NC1CCN(c2cc(NCc3ccc(Cl)cc3)nc3ccccc23)CC1.Cl.
What is the InChIKey of 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine;hydrochloride?
The InChIKey is DLXMKLHCUTYCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4.ClH/c1-25(2,3)29-20-12-14-30(15-13-20)23-16-24(28-22-7-5-4-6-21(22)23)27-17-18-8-10-19(26)11-9-18;/h4-11,16,20,29H,12-15,17H2,1-3H3,(H,27,28);1H.
What are the key properties of 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine;hydrochloride?
4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine;hydrochloride has a molecular weight of 459.47 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine;hydrochloride is sourced from PubChem (CID 121305179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).