3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline

C15H23ClN2O — CID 79707222

IUPAC3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline
SMILESCCCOc1ccc(NCC2CCNCC2)cc1Cl
InChIInChI=1S/C15H23ClN2O/c1-2-9-19-15-4-3-13(10-14(15)16)18-11-12-5-7-17-8-6-12/h3-4,10,12,17-18H,2,5-9,11H2,1H3
InChIKeyOBGGPDRNSHNVLJ-UHFFFAOYSA-N
MW282.81 g/mol
LogP3.54
Rot. Bonds6

About 3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline

3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline (PubChem CID 79707222) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is 3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline.

Molecular Properties

Compound Name3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline
PubChem CID79707222
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline
SMILESCCCOc1ccc(NCC2CCNCC2)cc1Cl
InChIInChI=1S/C15H23ClN2O/c1-2-9-19-15-4-3-13(10-14(15)16)18-11-12-5-7-17-8-6-12/h3-4,10,12,17-18H,2,5-9,11H2,1H3
InChIKeyOBGGPDRNSHNVLJ-UHFFFAOYSA-N
XLogP3.54
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 53.54
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-4-ethoxy-N-(piperidin-4-ylmethyl)aniline
CID 79707140
3,4-diethoxy-N-(piperidin-4-ylmethyl)aniline
CID 79699182
3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline
CID 55030643
N-(piperidin-3-ylmethyl)-3,4-dipropoxyaniline
CID 83961573
3-ethoxy-4-methoxy-N-(piperidin-4-ylmethyl)aniline
CID 79708094
3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline
CID 61342616
N-(piperidin-4-ylmethyl)-3,4-di(propan-2-yloxy)aniline
CID 83961518
N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidin-3-amine
CID 62975993
3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline
CID 63451065
3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409189
(2S)-N-(3-chloro-4-propoxyphenyl)pyrrolidine-2-carboxamide
CID 61179228
4-N-[(4-methylcyclohexyl)methyl]-2-propoxybenzene-1,4-diamine
CID 63676721

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline?
The IUPAC name of 3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline (CID 79707222) is 3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline.
What is the SMILES notation for 3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline?
The canonical SMILES for 3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline is CCCOc1ccc(NCC2CCNCC2)cc1Cl.
What is the InChIKey of 3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline?
The InChIKey is OBGGPDRNSHNVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-2-9-19-15-4-3-13(10-14(15)16)18-11-12-5-7-17-8-6-12/h3-4,10,12,17-18H,2,5-9,11H2,1H3.
What are the key properties of 3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline?
3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline has a molecular weight of 282.81 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline is sourced from PubChem (CID 79707222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).