N-(2-chloroethyl)-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine

C16H21ClN2 — CID 79240137

IUPACN-(2-chloroethyl)-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine
SMILESCc1cc(CN(CCCl)C(C)C)c2ccccc2n1
InChIInChI=1S/C16H21ClN2/c1-12(2)19(9-8-17)11-14-10-13(3)18-16-7-5-4-6-15(14)16/h4-7,10,12H,8-9,11H2,1-3H3
InChIKeyDBIZSISBCPYFSW-UHFFFAOYSA-N
MW276.81 g/mol
LogP3.99
Rot. Bonds5

About N-(2-chloroethyl)-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine

N-(2-chloroethyl)-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine (PubChem CID 79240137) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine
PubChem CID79240137
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC NameN-(2-chloroethyl)-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine
SMILESCc1cc(CN(CCCl)C(C)C)c2ccccc2n1
InChIInChI=1S/C16H21ClN2/c1-12(2)19(9-8-17)11-14-10-13(3)18-16-7-5-4-6-15(14)16/h4-7,10,12H,8-9,11H2,1-3H3
InChIKeyDBIZSISBCPYFSW-UHFFFAOYSA-N
XLogP3.99
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-chloroethyl)-N-ethyl-2-methylquinolin-4-amine
CID 55184235
N-(2-chloroethyl)-N-[(6-methyl-2-pyridinyl)methyl]propan-2-amine
CID 79260631
2-[carboxymethyl-[(2-methylquinolin-4-yl)methyl]amino]acetic acid
CID 79234105
3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]butanenitrile
CID 79235555
(2-methylquinolin-4-yl)methanethiol
CID 79885955
N'-ethyl-2-methyl-N'-[(2-methylquinolin-4-yl)methyl]propane-1,3-diamine
CID 79235391
3-[methyl-[(2-methylquinolin-4-yl)methyl]amino]propanenitrile
CID 79235950
3-methyl-1-(2-methylquinolin-4-yl)butan-2-ol
CID 63205399
3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 79426193
(2-methylquinolin-4-yl)methanamine;dihydrochloride
CID 42946478
2-(2-methylquinolin-4-yl)acetic acid
CID 79019861
N-(3-bromopropyl)-N-[(2-methylquinolin-4-yl)methyl]cyclobutanamine
CID 102860146

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine?
The IUPAC name of N-(2-chloroethyl)-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine (CID 79240137) is N-(2-chloroethyl)-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine is Cc1cc(CN(CCCl)C(C)C)c2ccccc2n1.
What is the InChIKey of N-(2-chloroethyl)-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine?
The InChIKey is DBIZSISBCPYFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2/c1-12(2)19(9-8-17)11-14-10-13(3)18-16-7-5-4-6-15(14)16/h4-7,10,12H,8-9,11H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine?
N-(2-chloroethyl)-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine has a molecular weight of 276.81 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 79240137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).