3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline

C13H19ClN2O — CID 83960396

IUPAC3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
SMILESCOc1ccc(NCC2CCCN2C)cc1Cl
InChIInChI=1S/C13H19ClN2O/c1-16-7-3-4-11(16)9-15-10-5-6-13(17-2)12(14)8-10/h5-6,8,11,15H,3-4,7,9H2,1-2H3
InChIKeyVCKWSTWDPWSMQR-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.85
Rot. Bonds4

About 3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline

3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline (PubChem CID 83960396) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
PubChem CID83960396
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
SMILESCOc1ccc(NCC2CCCN2C)cc1Cl
InChIInChI=1S/C13H19ClN2O/c1-16-7-3-4-11(16)9-15-10-5-6-13(17-2)12(14)8-10/h5-6,8,11,15H,3-4,7,9H2,1-2H3
InChIKeyVCKWSTWDPWSMQR-UHFFFAOYSA-N
XLogP2.85
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.85
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

3,4-dichloro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83962864
3-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 55100033
N-(3-chloro-4-methoxyphenyl)-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110859521
5-chloro-2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950941
3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline
CID 61342616
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103698755
2-chloro-4-[(1-methylpiperidin-2-yl)methylamino]phenol
CID 107678243
N-(3-chloro-4-methoxyphenyl)-2-(1-methylpiperidin-2-yl)acetamide
CID 110859529
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950521
2-methoxy-4-methyl-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62659446
3-chloro-4-methoxy-N-(2-piperidin-1-ylethyl)aniline
CID 54806952
2-chloro-5-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 62657718

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline (CID 83960396) is 3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline is COc1ccc(NCC2CCCN2C)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
The InChIKey is VCKWSTWDPWSMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-16-7-3-4-11(16)9-15-10-5-6-13(17-2)12(14)8-10/h5-6,8,11,15H,3-4,7,9H2,1-2H3.
What are the key properties of 3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline?
3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline has a molecular weight of 254.76 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline is sourced from PubChem (CID 83960396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).