4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile

C21H23ClN2O3 — CID 49249118

IUPAC4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile
SMILESCOc1ccc(CNC2CCOc3c(Cl)cccc32)cc1OCCCC#N
InChIInChI=1S/C21H23ClN2O3/c1-25-19-8-7-15(13-20(19)26-11-3-2-10-23)14-24-18-9-12-27-21-16(18)5-4-6-17(21)22/h4-8,13,18,24H,2-3,9,11-12,14H2,1H3
InChIKeyGRUKHQZZNYJAPJ-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.64
Rot. Bonds8

About 4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile

4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile (PubChem CID 49249118) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile.

Molecular Properties

Compound Name4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile
PubChem CID49249118
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile
SMILESCOc1ccc(CNC2CCOc3c(Cl)cccc32)cc1OCCCC#N
InChIInChI=1S/C21H23ClN2O3/c1-25-19-8-7-15(13-20(19)26-11-3-2-10-23)14-24-18-9-12-27-21-16(18)5-4-6-17(21)22/h4-8,13,18,24H,2-3,9,11-12,14H2,1H3
InChIKeyGRUKHQZZNYJAPJ-UHFFFAOYSA-N
XLogP4.64
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 47627967
4-[5-[[[(3S)-2,3-dihydro-1-benzofuran-3-yl]amino]methyl]-2-methoxyphenoxy]butanenitrile
CID 124542936
8-chloro-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 82461632
(5R)-9-chloro-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 97229876
(4S)-8-chloro-N-[(7-methoxy-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 95183007
N-benzyl-8-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 82461734
8-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 82461727
4-[5-[[(1-hydroxycyclohexyl)methylamino]methyl]-2-methoxyphenoxy]butanenitrile
CID 56823435
(4R)-8-chloro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 94825583
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 56827821
5-[5-(bromomethyl)-2-methoxyphenoxy]pentanenitrile
CID 54966373
(1R,4S)-4-(3,4-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 164611414

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile?
The IUPAC name of 4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile (CID 49249118) is 4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile.
What is the SMILES notation for 4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile?
The canonical SMILES for 4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile is COc1ccc(CNC2CCOc3c(Cl)cccc32)cc1OCCCC#N.
What is the InChIKey of 4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile?
The InChIKey is GRUKHQZZNYJAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-25-19-8-7-15(13-20(19)26-11-3-2-10-23)14-24-18-9-12-27-21-16(18)5-4-6-17(21)22/h4-8,13,18,24H,2-3,9,11-12,14H2,1H3.
What are the key properties of 4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile?
4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile has a molecular weight of 386.88 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(8-chloro-3,4-dihydro-2H-chromen-4-yl)amino]methyl]-2-methoxyphenoxy]butanenitrile is sourced from PubChem (CID 49249118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).