3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid

C15H18Cl2N2O8 — CID 17389918

IUPAC3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid
SMILESClc1ccc(NCC2CCCN2)cc1Cl.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C11H14Cl2N2.2C2H2O4/c12-10-4-3-8(6-11(10)13)15-7-9-2-1-5-14-9;2*3-1(4)2(5)6/h3-4,6,9,14-15H,1-2,5,7H2;2*(H,3,4)(H,5,6)
InChIKeyYSWIOAKOIULJNC-UHFFFAOYSA-N
MW425.22 g/mol
LogP1.47
Rot. Bonds3

About 3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid

3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid (PubChem CID 17389918) has the molecular formula C15H18Cl2N2O8 and a molecular weight of 425.22 g/mol. Its IUPAC name is 3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid.

Molecular Properties

Compound Name3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid
PubChem CID17389918
Molecular FormulaC15H18Cl2N2O8
Molecular Weight425.22 g/mol
Exact Mass424.04
IUPAC Name3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid
SMILESClc1ccc(NCC2CCCN2)cc1Cl.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C11H14Cl2N2.2C2H2O4/c12-10-4-3-8(6-11(10)13)15-7-9-2-1-5-14-9;2*3-1(4)2(5)6/h3-4,6,9,14-15H,1-2,5,7H2;2*(H,3,4)(H,5,6)
InChIKeyYSWIOAKOIULJNC-UHFFFAOYSA-N
XLogP1.47
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.22
LogP ≤ 51.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

oxalic acid;N-(pyrrolidin-2-ylmethyl)naphthalen-2-amine
CID 17389955
methyl 2-chloro-5-(piperidin-2-ylmethylamino)benzoate
CID 106633173
4-(pyrrolidin-2-ylmethylamino)benzoic acid
CID 106636873
2-(3,4-dichlorophenyl)-N-(pyrrolidin-2-ylmethyl)acetamide
CID 63045287
4-chloro-3-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106633380
[4-(pyrrolidin-2-ylmethylamino)phenyl]urea
CID 106637716
methyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid
CID 67666043
4-phenyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 24936245
N-[(3,4-dichlorophenyl)methyl]-1-[(2R)-pyrrolidin-2-yl]methanamine
CID 86329577
methyl N-[3-(pyrrolidin-2-ylmethylamino)phenyl]carbamate
CID 106637935
N-[2-(3,4-dichlorophenyl)propan-2-yl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119758543
1-[(3,4-dichlorophenyl)methyl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea;formic acid
CID 154908582

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid?
The IUPAC name of 3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid (CID 17389918) is 3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid.
What is the SMILES notation for 3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid?
The canonical SMILES for 3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid is Clc1ccc(NCC2CCCN2)cc1Cl.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of 3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid?
The InChIKey is YSWIOAKOIULJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N2.2C2H2O4/c12-10-4-3-8(6-11(10)13)15-7-9-2-1-5-14-9;2*3-1(4)2(5)6/h3-4,6,9,14-15H,1-2,5,7H2;2*(H,3,4)(H,5,6).
What are the key properties of 3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid?
3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid has a molecular weight of 425.22 g/mol, XLogP of 1.47, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid is sourced from PubChem (CID 17389918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).