1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine

C17H18ClNO2 — CID 44587487

IUPAC1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine
SMILESCNC[C@H]1COc2ccccc2[C@H]1Oc1ccccc1Cl
InChIInChI=1S/C17H18ClNO2/c1-19-10-12-11-20-15-8-4-2-6-13(15)17(12)21-16-9-5-3-7-14(16)18/h2-9,12,17,19H,10-11H2,1H3/t12-,17-/m0/s1
InChIKeyDZEOBMAMUUMJNJ-SJCJKPOMSA-N
MW303.79 g/mol
LogP3.69
Rot. Bonds4

About 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine

1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine (PubChem CID 44587487) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine
PubChem CID44587487
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine
SMILESCNC[C@H]1COc2ccccc2[C@H]1Oc1ccccc1Cl
InChIInChI=1S/C17H18ClNO2/c1-19-10-12-11-20-15-8-4-2-6-13(15)17(12)21-16-9-5-3-7-14(16)18/h2-9,12,17,19H,10-11H2,1H3/t12-,17-/m0/s1
InChIKeyDZEOBMAMUUMJNJ-SJCJKPOMSA-N
XLogP3.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

((3R,4R)-4-(o-tolyloxy)chroman-3-yl)methanamine
CID 44593693
4-(2-(3-Chlorophenoxy)phenyl)piperidine
CID 45483512
(3S)-3-[(R)-(2,6-dichlorophenoxy)-phenylmethyl]pyrrolidine
CID 71562586
4-[(4-Chloro-phenyl)-phenoxy-methyl]-piperidine
CID 9817856
3-[(4-Chloro-phenoxy)-(4-fluoro-phenyl)-methyl]-piperidine
CID 11324650
3-(3-chlorophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 12807452
3-(4-chlorophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 12807469
4-[(3-Chloro-phenoxy)-phenyl-methyl]-piperidine
CID 23562860
4-[(5-Chloro-2-methyl-phenoxy)-phenyl-methyl]-piperidine
CID 44367721
4-[(3-Chloro-2-methyl-phenoxy)-phenyl-methyl]-piperidine
CID 44367722
4-[(2-Chloro-phenoxy)-phenyl-methyl]-piperidine
CID 44368027
N,N-dimethyl((3R,4R)-4-(o-tolyloxy)chroman-3-yl)methanamine
CID 44587384

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine (CID 44587487) is 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine is CNC[C@H]1COc2ccccc2[C@H]1Oc1ccccc1Cl.
What is the InChIKey of 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine?
The InChIKey is DZEOBMAMUUMJNJ-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-19-10-12-11-20-15-8-4-2-6-13(15)17(12)21-16-9-5-3-7-14(16)18/h2-9,12,17,19H,10-11H2,1H3/t12-,17-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine?
1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine has a molecular weight of 303.79 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(2-chlorophenoxy)-3,4-dihydro-2H-chromen-3-yl]-N-methylmethanamine is sourced from PubChem (CID 44587487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).