2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline

C12H17ClN2O — CID 115208589

IUPAC2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline
SMILESCOc1ccc(NCC2CCNC2)c(Cl)c1
InChIInChI=1S/C12H17ClN2O/c1-16-10-2-3-12(11(13)6-10)15-8-9-4-5-14-7-9/h2-3,6,9,14-15H,4-5,7-8H2,1H3
InChIKeyJUULMTRXBSUXOR-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.37
Rot. Bonds4

About 2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline

2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline (PubChem CID 115208589) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline
PubChem CID115208589
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline
SMILESCOc1ccc(NCC2CCNC2)c(Cl)c1
InChIInChI=1S/C12H17ClN2O/c1-16-10-2-3-12(11(13)6-10)15-8-9-4-5-14-7-9/h2-3,6,9,14-15H,4-5,7-8H2,1H3
InChIKeyJUULMTRXBSUXOR-UHFFFAOYSA-N
XLogP2.37
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.37
H-Bond Donors ≤ 52
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

2-chloro-N-(cyclopropylmethyl)-4-methoxyaniline
CID 130877520
2-chloro-4-methoxy-N-methyl-N-(2-pyrrolidin-3-ylethyl)aniline
CID 115210675
N-[(2-chloro-4-methoxyphenyl)methyl]-1-piperidin-3-ylmethanamine
CID 115209649
1-(2-chloro-4-methoxyphenyl)-2-pyrrolidin-3-ylethanamine
CID 116936145
N-[(2-chloro-4-methoxyphenyl)methyl]-N-methyl-1-pyrrolidin-3-ylmethanamine
CID 115208923
N-[(2,4-dimethoxyphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 115208780
4-methoxy-N-(piperidin-3-ylmethyl)aniline
CID 79018605
4-(4-chlorophenoxy)-N-(pyrrolidin-3-ylmethyl)aniline
CID 86273324
2-chloro-4-methoxy-N-(2-piperazin-1-ylethyl)aniline
CID 115230289
3-methoxy-N-(piperidin-3-ylmethyl)aniline
CID 79018540
4-chloro-2-methyl-N-(piperidin-4-ylmethyl)aniline
CID 79018794
3-[2-(6-methoxynaphthalen-2-yl)ethyl]pyrrolidine
CID 116925514

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline?
The IUPAC name of 2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline (CID 115208589) is 2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline?
The canonical SMILES for 2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline is COc1ccc(NCC2CCNC2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline?
The InChIKey is JUULMTRXBSUXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-16-10-2-3-12(11(13)6-10)15-8-9-4-5-14-7-9/h2-3,6,9,14-15H,4-5,7-8H2,1H3.
What are the key properties of 2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline?
2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline has a molecular weight of 240.73 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline is sourced from PubChem (CID 115208589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).