1-[3-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine

C18H17ClN2 — CID 79232514

IUPAC1-[3-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine
SMILESClCc1cccc(CNCc2ccnc3ccccc23)c1
InChIInChI=1S/C18H17ClN2/c19-11-14-4-3-5-15(10-14)12-20-13-16-8-9-21-18-7-2-1-6-17(16)18/h1-10,20H,11-13H2
InChIKeyNIWXVDKIRHXYOS-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.26
Rot. Bonds5

About 1-[3-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine

1-[3-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine (PubChem CID 79232514) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 1-[3-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[3-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine
PubChem CID79232514
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC Name1-[3-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine
SMILESClCc1cccc(CNCc2ccnc3ccccc23)c1
InChIInChI=1S/C18H17ClN2/c19-11-14-4-3-5-15(10-14)12-20-13-16-8-9-21-18-7-2-1-6-17(16)18/h1-10,20H,11-13H2
InChIKeyNIWXVDKIRHXYOS-UHFFFAOYSA-N
XLogP4.26
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine
CID 107232919
3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline
CID 79240217
N-[[3-(chloromethyl)phenyl]methyl]quinolin-4-amine
CID 65028486
N-(quinolin-4-ylmethyl)ethanamine
CID 58978367
1-(4-methoxyphenyl)-N-(quinolin-4-ylmethyl)methanamine
CID 63850040
1-[3-(chloromethyl)phenyl]-N-[(2,3-difluorophenyl)methyl]methanamine
CID 65024863
1-[3-(chloromethyl)phenyl]-N-[(2,3-dichlorophenyl)methyl]methanamine
CID 107310005
2-pyridin-4-yl-N-(quinolin-4-ylmethyl)ethanamine
CID 63867946
1-(3-chlorophenyl)-N-[(2-methylquinolin-4-yl)methyl]methanamine
CID 78978652
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-quinolin-4-ylmethanamine
CID 63850720
3-(2-chloroethoxy)-N-(quinolin-4-ylmethyl)propan-1-amine
CID 114171251
2-methoxy-N-(quinolin-4-ylmethyl)ethanamine
CID 62543983

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine?
The IUPAC name of 1-[3-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine (CID 79232514) is 1-[3-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine.
What is the SMILES notation for 1-[3-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine?
The canonical SMILES for 1-[3-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine is ClCc1cccc(CNCc2ccnc3ccccc23)c1.
What is the InChIKey of 1-[3-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine?
The InChIKey is NIWXVDKIRHXYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2/c19-11-14-4-3-5-15(10-14)12-20-13-16-8-9-21-18-7-2-1-6-17(16)18/h1-10,20H,11-13H2.
What are the key properties of 1-[3-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine?
1-[3-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine has a molecular weight of 296.80 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)phenyl]-N-(quinolin-4-ylmethyl)methanamine is sourced from PubChem (CID 79232514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).