3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline

C14H21ClN2O — CID 79707140

IUPAC3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline
SMILESCCOc1ccc(NCC2CCNCC2)cc1Cl
InChIInChI=1S/C14H21ClN2O/c1-2-18-14-4-3-12(9-13(14)15)17-10-11-5-7-16-8-6-11/h3-4,9,11,16-17H,2,5-8,10H2,1H3
InChIKeyLGMJFIVNKUBGBJ-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.15
Rot. Bonds5

About 3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline

3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline (PubChem CID 79707140) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline
PubChem CID79707140
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline
SMILESCCOc1ccc(NCC2CCNCC2)cc1Cl
InChIInChI=1S/C14H21ClN2O/c1-2-18-14-4-3-12(9-13(14)15)17-10-11-5-7-16-8-6-11/h3-4,9,11,16-17H,2,5-8,10H2,1H3
InChIKeyLGMJFIVNKUBGBJ-UHFFFAOYSA-N
XLogP3.15
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.15
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

3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline
CID 79707222
3,4-diethoxy-N-(piperidin-4-ylmethyl)aniline
CID 79699182
3-ethoxy-4-methoxy-N-(piperidin-4-ylmethyl)aniline
CID 79708094
4-[2-(3-chloro-4-ethoxyphenyl)ethyl]piperidine
CID 116925686
3-chloro-4-ethoxy-N-(oxolan-2-ylmethyl)aniline
CID 82835543
4-ethoxy-3-fluoro-N-(2-piperidin-4-ylethyl)aniline
CID 115211522
3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline
CID 61342616
N-(piperidin-4-ylmethyl)-3,4-di(propan-2-yloxy)aniline
CID 83961518
4-[(2-chloro-4-ethylphenoxy)methyl]piperidine;hydrochloride
CID 56830834
3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline
CID 65025087
4-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]piperidine
CID 53410034
N'-(3-chloro-4-ethoxyphenyl)-N-ethylethane-1,2-diamine
CID 115205584

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline (CID 79707140) is 3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline is CCOc1ccc(NCC2CCNCC2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline?
The InChIKey is LGMJFIVNKUBGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-2-18-14-4-3-12(9-13(14)15)17-10-11-5-7-16-8-6-11/h3-4,9,11,16-17H,2,5-8,10H2,1H3.
What are the key properties of 3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline?
3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline has a molecular weight of 268.79 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline is sourced from PubChem (CID 79707140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).