N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline

C19H23ClN2O2 — CID 851542

IUPACN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline
SMILESCOc1cc(CNc2ccc(N3CCCC3)cc2)cc(Cl)c1OC
InChIInChI=1S/C19H23ClN2O2/c1-23-18-12-14(11-17(20)19(18)24-2)13-21-15-5-7-16(8-6-15)22-9-3-4-10-22/h5-8,11-12,21H,3-4,9-10,13H2,1-2H3
InChIKeyPVTJLEVGBWKJFS-UHFFFAOYSA-N
MW346.86 g/mol
LogP4.57
Rot. Bonds6

About N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline (PubChem CID 851542) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline
PubChem CID851542
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline
SMILESCOc1cc(CNc2ccc(N3CCCC3)cc2)cc(Cl)c1OC
InChIInChI=1S/C19H23ClN2O2/c1-23-18-12-14(11-17(20)19(18)24-2)13-21-15-5-7-16(8-6-15)22-9-3-4-10-22/h5-8,11-12,21H,3-4,9-10,13H2,1-2H3
InChIKeyPVTJLEVGBWKJFS-UHFFFAOYSA-N
XLogP4.57
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline?
The IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline (CID 851542) is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline?
The canonical SMILES for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline is COc1cc(CNc2ccc(N3CCCC3)cc2)cc(Cl)c1OC.
What is the InChIKey of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline?
The InChIKey is PVTJLEVGBWKJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2/c1-23-18-12-14(11-17(20)19(18)24-2)13-21-15-5-7-16(8-6-15)22-9-3-4-10-22/h5-8,11-12,21H,3-4,9-10,13H2,1-2H3.
What are the key properties of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline?
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline has a molecular weight of 346.86 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 851542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).