4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine

C31H47ClN4O3 — CID 69404622

IUPAC4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C18H26ClN3.C13H21NO3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);4-6,12,14-17H,7-8H2,1-3H3
InChIKeyLNHBFWBTLYFGJQ-UHFFFAOYSA-N
MW559.20 g/mol
LogP6.12
Rot. Bonds12

About 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine

4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 69404622) has the molecular formula C31H47ClN4O3 and a molecular weight of 559.20 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID69404622
Molecular FormulaC31H47ClN4O3
Molecular Weight559.20 g/mol
Exact Mass558.33
IUPAC Name4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C18H26ClN3.C13H21NO3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);4-6,12,14-17H,7-8H2,1-3H3
InChIKeyLNHBFWBTLYFGJQ-UHFFFAOYSA-N
XLogP6.12
TPSA100.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.20
LogP ≤ 56.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine (CID 69404622) is 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine is CC(C)(C)NCC(O)c1ccc(O)c(CO)c1.CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is LNHBFWBTLYFGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3.C13H21NO3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);4-6,12,14-17H,7-8H2,1-3H3.
What are the key properties of 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine?
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 559.20 g/mol, XLogP of 6.12, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 69404622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).