1-[2-chloro-4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine

C18H20ClNO — CID 82775201

IUPAC1-[2-chloro-4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(-c2ccc3c(c2)CCCO3)cc1Cl
InChIInChI=1S/C18H20ClNO/c1-12(20-2)16-7-5-14(11-17(16)19)13-6-8-18-15(10-13)4-3-9-21-18/h5-8,10-12,20H,3-4,9H2,1-2H3
InChIKeyAHAVCMRGLOHBOR-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.61
Rot. Bonds3

About 1-[2-chloro-4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine

1-[2-chloro-4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine (PubChem CID 82775201) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 1-[2-chloro-4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-chloro-4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine
PubChem CID82775201
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name1-[2-chloro-4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(-c2ccc3c(c2)CCCO3)cc1Cl
InChIInChI=1S/C18H20ClNO/c1-12(20-2)16-7-5-14(11-17(16)19)13-6-8-18-15(10-13)4-3-9-21-18/h5-8,10-12,20H,3-4,9H2,1-2H3
InChIKeyAHAVCMRGLOHBOR-UHFFFAOYSA-N
XLogP4.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine
CID 61032925
6-[4-[4-(3,4-dihydro-2H-chromen-6-yl)phenyl]phenyl]-3,4-dihydro-2H-chromene
CID 71339532
6-[chloro-(2-chloro-4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63434838
1-(5-bromo-2-chlorophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine
CID 61026466
1-[2-chloro-4-(3,5-dichlorophenyl)phenyl]-N-methylethanamine
CID 114879159
1-[2-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)phenyl]ethanamine
CID 82772106
6-(4-pentan-3-ylphenyl)-3,4-dihydro-2H-chromene
CID 126760659
1-[4-(4-bromophenyl)-2-chlorophenyl]-N-methylethanamine
CID 82783154
2-chloro-5-(3,4-dihydro-2H-chromen-6-yl)benzoic acid
CID 61026274
3,4-dihydro-2H-chromen-6-yl-(4-propan-2-ylphenyl)methanol
CID 61083091
1-(3,4-dihydro-2H-chromen-6-yl)-1-(3,5-dimethylphenyl)-N-methylmethanamine
CID 61027887
1-(3,5-dibromophenyl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine
CID 107979805

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[2-chloro-4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine (CID 82775201) is 1-[2-chloro-4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-chloro-4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-chloro-4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine is CNC(C)c1ccc(-c2ccc3c(c2)CCCO3)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine?
The InChIKey is AHAVCMRGLOHBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-12(20-2)16-7-5-14(11-17(16)19)13-6-8-18-15(10-13)4-3-9-21-18/h5-8,10-12,20H,3-4,9H2,1-2H3.
What are the key properties of 1-[2-chloro-4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine?
1-[2-chloro-4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine has a molecular weight of 301.82 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(3,4-dihydro-2H-chromen-6-yl)phenyl]-N-methylethanamine is sourced from PubChem (CID 82775201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).