2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine

C13H18ClNO — CID 115214963

IUPAC2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine
SMILESCN(CCCl)Cc1ccc2c(c1)CCCO2
InChIInChI=1S/C13H18ClNO/c1-15(7-6-14)10-11-4-5-13-12(9-11)3-2-8-16-13/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeyWZOHAMMJDZVOLV-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.68
Rot. Bonds4

About 2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine

2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine (PubChem CID 115214963) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine.

Molecular Properties

Compound Name2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine
PubChem CID115214963
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine
SMILESCN(CCCl)Cc1ccc2c(c1)CCCO2
InChIInChI=1S/C13H18ClNO/c1-15(7-6-14)10-11-4-5-13-12(9-11)3-2-8-16-13/h4-5,9H,2-3,6-8,10H2,1H3
InChIKeyWZOHAMMJDZVOLV-UHFFFAOYSA-N
XLogP2.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(3,4-dihydro-2H-chromen-6-ylmethyl)-N'-methylbutane-1,4-diamine
CID 115201324
1-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-N,3-dimethylbutane-1,3-diamine
CID 115200729
1-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]-2-methylpropan-2-ol
CID 115137029
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]propan-1-ol
CID 115216972
N'-(3,4-dihydro-2H-chromen-6-ylmethyl)-N'-methyloxamide
CID 115191993
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylazetidin-3-amine
CID 117040712
[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methanol
CID 115229208
2-(3,4-dihydro-2H-chromen-6-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115259053
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanenitrile
CID 115231859
2-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]propanenitrile
CID 115130295
6-(methoxymethyl)-3,4-dihydro-2H-chromene
CID 116932250
N'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N',2,2-trimethylbutane-1,4-diamine
CID 115204974

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine?
The IUPAC name of 2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine (CID 115214963) is 2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine.
What is the SMILES notation for 2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine?
The canonical SMILES for 2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine is CN(CCCl)Cc1ccc2c(c1)CCCO2.
What is the InChIKey of 2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine?
The InChIKey is WZOHAMMJDZVOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-15(7-6-14)10-11-4-5-13-12(9-11)3-2-8-16-13/h4-5,9H,2-3,6-8,10H2,1H3.
What are the key properties of 2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine?
2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine has a molecular weight of 239.75 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-N-methylethanamine is sourced from PubChem (CID 115214963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).