N-[1-(2,5-dichlorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine

C17H17Cl2NO — CID 43723835

IUPACN-[1-(2,5-dichlorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine
SMILESCC(NC1CCOc2ccccc21)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H17Cl2NO/c1-11(14-10-12(18)6-7-15(14)19)20-16-8-9-21-17-5-3-2-4-13(16)17/h2-7,10-11,16,20H,8-9H2,1H3
InChIKeyJIYBTBQFNDPHJP-UHFFFAOYSA-N
MW322.24 g/mol
LogP5.17
Rot. Bonds3

About N-[1-(2,5-dichlorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine

N-[1-(2,5-dichlorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine (PubChem CID 43723835) has the molecular formula C17H17Cl2NO and a molecular weight of 322.24 g/mol. Its IUPAC name is N-[1-(2,5-dichlorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound NameN-[1-(2,5-dichlorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine
PubChem CID43723835
Molecular FormulaC17H17Cl2NO
Molecular Weight322.24 g/mol
Exact Mass321.07
IUPAC NameN-[1-(2,5-dichlorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine
SMILESCC(NC1CCOc2ccccc21)c1cc(Cl)ccc1Cl
InChIInChI=1S/C17H17Cl2NO/c1-11(14-10-12(18)6-7-15(14)19)20-16-8-9-21-17-5-3-2-4-13(16)17/h2-7,10-11,16,20H,8-9H2,1H3
InChIKeyJIYBTBQFNDPHJP-UHFFFAOYSA-N
XLogP5.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.24
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 81366354
1-(2,5-dichlorophenyl)-1-(3,4-dihydro-2H-chromen-4-yl)-N-methylmethanamine
CID 63710100
7-chloro-N-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 79982699
N-[(1S)-1-(3-fluorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 81364817
2,5-dichloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 17398547
3-[1-(2,4-dichlorophenyl)ethylamino]oxolan-2-one
CID 43823973
N-[1-(1H-pyrazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 54881846
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 81367470
N-(1-thiophen-3-ylethyl)-3,4-dihydro-2H-chromen-4-amine
CID 62091395
N-(3-ethylpentan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 63842967
4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile
CID 43692400
N-[1-(2,5-dichlorophenyl)ethyl]-2-methylcyclopentan-1-amine
CID 55193924

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dichlorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of N-[1-(2,5-dichlorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine (CID 43723835) is N-[1-(2,5-dichlorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for N-[1-(2,5-dichlorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for N-[1-(2,5-dichlorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine is CC(NC1CCOc2ccccc21)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[1-(2,5-dichlorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is JIYBTBQFNDPHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO/c1-11(14-10-12(18)6-7-15(14)19)20-16-8-9-21-17-5-3-2-4-13(16)17/h2-7,10-11,16,20H,8-9H2,1H3.
What are the key properties of N-[1-(2,5-dichlorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine?
N-[1-(2,5-dichlorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 322.24 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dichlorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 43723835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).