methyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate

C16H19ClN2O2 — CID 66400303

IUPACmethyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate
SMILESCCCn1ccc(CNc2cc(Cl)ccc2C(=O)OC)c1
InChIInChI=1S/C16H19ClN2O2/c1-3-7-19-8-6-12(11-19)10-18-15-9-13(17)4-5-14(15)16(20)21-2/h4-6,8-9,11,18H,3,7,10H2,1-2H3
InChIKeyCDKXCSUKQLMBJI-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.95
Rot. Bonds6

About methyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate

methyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate (PubChem CID 66400303) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is methyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate
PubChem CID66400303
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Namemethyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate
SMILESCCCn1ccc(CNc2cc(Cl)ccc2C(=O)OC)c1
InChIInChI=1S/C16H19ClN2O2/c1-3-7-19-8-6-12(11-19)10-18-15-9-13(17)4-5-14(15)16(20)21-2/h4-6,8-9,11,18H,3,7,10H2,1-2H3
InChIKeyCDKXCSUKQLMBJI-UHFFFAOYSA-N
XLogP3.95
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66397669
methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841641
methyl 4-chloro-2-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43230186
5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline
CID 66397354
3,5-dichloro-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66399850
methyl 4-chloro-2-[(6-methyl-3-pyridinyl)methylamino]benzoate
CID 104821857
4-methoxy-3-[(1-propylpyrrol-3-yl)methylamino]benzoic acid
CID 66416172
methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate
CID 57198531
4-chloro-2-methoxy-5-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66398156
methyl 4-chloro-2-[(5-chlorofuran-2-yl)methylamino]benzoate
CID 60780204
methyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate
CID 107123927
methyl 4-fluoro-2-[(1-propylpyrazol-4-yl)methylamino]benzoate
CID 103571443

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate?
The IUPAC name of methyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate (CID 66400303) is methyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate is CCCn1ccc(CNc2cc(Cl)ccc2C(=O)OC)c1.
What is the InChIKey of methyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate?
The InChIKey is CDKXCSUKQLMBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-3-7-19-8-6-12(11-19)10-18-15-9-13(17)4-5-14(15)16(20)21-2/h4-6,8-9,11,18H,3,7,10H2,1-2H3.
What are the key properties of methyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate?
methyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate has a molecular weight of 306.79 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate is sourced from PubChem (CID 66400303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).