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

C14H21ClN2O — CID 55100033

IUPAC3-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline
SMILESCOc1ccc(NCC2CCCN(C)C2)cc1Cl
InChIInChI=1S/C14H21ClN2O/c1-17-7-3-4-11(10-17)9-16-12-5-6-14(18-2)13(15)8-12/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3
InChIKeyYKRDBFMUHZNNBE-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.10
Rot. Bonds4

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

3-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline (PubChem CID 55100033) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline
PubChem CID55100033
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name3-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline
SMILESCOc1ccc(NCC2CCCN(C)C2)cc1Cl
InChIInChI=1S/C14H21ClN2O/c1-17-7-3-4-11(10-17)9-16-12-5-6-14(18-2)13(15)8-12/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3
InChIKeyYKRDBFMUHZNNBE-UHFFFAOYSA-N
XLogP3.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.10
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-chloro-N-(cyclopentylmethyl)-4-methoxyaniline
CID 61342616
3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83960396
2-chloro-N-methyl-5-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62659261
6-methoxy-N-[(1-methylpiperidin-3-yl)methyl]pyridin-3-amine
CID 55099888
3-bromo-N-[(1-methylpiperidin-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335835
N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline
CID 133430516
N-[(1-methylpiperidin-3-yl)methyl]quinoxalin-6-amine
CID 55100756
2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]phenol
CID 64780913
6-bromo-N-[(1-methylpiperidin-3-yl)methyl]naphthalen-2-amine
CID 81260551
4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610681
N-[(1-methylpiperidin-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)aniline
CID 62655999
3-chloro-4-methoxy-N-(2-piperidin-1-ylethyl)aniline
CID 54806952

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline (CID 55100033) is 3-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline is COc1ccc(NCC2CCCN(C)C2)cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline?
The InChIKey is YKRDBFMUHZNNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-17-7-3-4-11(10-17)9-16-12-5-6-14(18-2)13(15)8-12/h5-6,8,11,16H,3-4,7,9-10H2,1-2H3.
What are the key properties of 3-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline?
3-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline has a molecular weight of 268.79 g/mol, XLogP of 3.10, 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-methylpiperidin-3-yl)methyl]aniline is sourced from PubChem (CID 55100033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).