N-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

C15H21ClN2O — CID 82853996

IUPACN-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESCCOc1ccc(NC2CCN3CCCC23)cc1Cl
InChIInChI=1S/C15H21ClN2O/c1-2-19-15-6-5-11(10-12(15)16)17-13-7-9-18-8-3-4-14(13)18/h5-6,10,13-14,17H,2-4,7-9H2,1H3
InChIKeyRAEYJLDMVUXYTF-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.39
Rot. Bonds4

About N-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

N-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (PubChem CID 82853996) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is N-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.

Molecular Properties

Compound NameN-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
PubChem CID82853996
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC NameN-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESCCOc1ccc(NC2CCN3CCCC23)cc1Cl
InChIInChI=1S/C15H21ClN2O/c1-2-19-15-6-5-11(10-12(15)16)17-13-7-9-18-8-3-4-14(13)18/h5-6,10,13-14,17H,2-4,7-9H2,1H3
InChIKeyRAEYJLDMVUXYTF-UHFFFAOYSA-N
XLogP3.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichlorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853706
N-(2-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82854063
N-(3-fluoro-4-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853624
2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 62945893
3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline
CID 104860046
N-(3-propoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853542
N-(3-chloro-4-ethoxyphenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083347
3-chloro-N-(2,2-dimethylcyclopentyl)-4-ethoxyaniline
CID 79860269
2-N-ethyl-4-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)pyridine-2,4-diamine
CID 113367655
N-(3-chloro-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 82863100
5-chloro-N-(3-chloro-4-ethoxyphenyl)-2,3-dihydro-1H-inden-2-amine
CID 115348945
N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853442

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The IUPAC name of N-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (CID 82853996) is N-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.
What is the SMILES notation for N-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The canonical SMILES for N-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is CCOc1ccc(NC2CCN3CCCC23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The InChIKey is RAEYJLDMVUXYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-2-19-15-6-5-11(10-12(15)16)17-13-7-9-18-8-3-4-14(13)18/h5-6,10,13-14,17H,2-4,7-9H2,1H3.
What are the key properties of N-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
N-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine has a molecular weight of 280.80 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-ethoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is sourced from PubChem (CID 82853996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).