4-(4-chlorophenoxy)-N-(pyrrolidin-3-ylmethyl)aniline

C17H19ClN2O — CID 86273324

IUPAC4-(4-chlorophenoxy)-N-(pyrrolidin-3-ylmethyl)aniline
SMILESClc1ccc(Oc2ccc(NCC3CCNC3)cc2)cc1
InChIInChI=1S/C17H19ClN2O/c18-14-1-5-16(6-2-14)21-17-7-3-15(4-8-17)20-12-13-9-10-19-11-13/h1-8,13,19-20H,9-12H2
InChIKeyFVXLEMAPZFAIMT-UHFFFAOYSA-N
MW302.81 g/mol
LogP4.15
Rot. Bonds5

About 4-(4-chlorophenoxy)-N-(pyrrolidin-3-ylmethyl)aniline

4-(4-chlorophenoxy)-N-(pyrrolidin-3-ylmethyl)aniline (PubChem CID 86273324) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-N-(pyrrolidin-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-N-(pyrrolidin-3-ylmethyl)aniline
PubChem CID86273324
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name4-(4-chlorophenoxy)-N-(pyrrolidin-3-ylmethyl)aniline
SMILESClc1ccc(Oc2ccc(NCC3CCNC3)cc2)cc1
InChIInChI=1S/C17H19ClN2O/c18-14-1-5-16(6-2-14)21-17-7-3-15(4-8-17)20-12-13-9-10-19-11-13/h1-8,13,19-20H,9-12H2
InChIKeyFVXLEMAPZFAIMT-UHFFFAOYSA-N
XLogP4.15
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(azetidin-3-ylmethyl)-4-chloroaniline
CID 84667306
N-(pyrrolidin-3-ylmethyl)aniline
CID 12889914
4-chloro-N-(cyclopropylmethyl)aniline;hydrochloride
CID 53249942
4-phenyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 63006481
4-methoxy-N-(piperidin-3-ylmethyl)aniline
CID 79018605
2-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208589
4-fluoro-N-(piperidin-3-ylmethyl)aniline
CID 79020016
4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]piperidine
CID 139746775
6-chloro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1H-indol-2-amine;hydrochloride
CID 141253343
4-ethyl-N-(piperidin-4-ylmethyl)aniline;propane
CID 144503666
4-N,4-N-dimethyl-1-N-(piperidin-4-ylmethyl)benzene-1,4-diamine
CID 79708402
5-chloro-2-(pyrrolidin-3-ylmethylamino)benzamide
CID 80564049

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-N-(pyrrolidin-3-ylmethyl)aniline?
The IUPAC name of 4-(4-chlorophenoxy)-N-(pyrrolidin-3-ylmethyl)aniline (CID 86273324) is 4-(4-chlorophenoxy)-N-(pyrrolidin-3-ylmethyl)aniline.
What is the SMILES notation for 4-(4-chlorophenoxy)-N-(pyrrolidin-3-ylmethyl)aniline?
The canonical SMILES for 4-(4-chlorophenoxy)-N-(pyrrolidin-3-ylmethyl)aniline is Clc1ccc(Oc2ccc(NCC3CCNC3)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenoxy)-N-(pyrrolidin-3-ylmethyl)aniline?
The InChIKey is FVXLEMAPZFAIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c18-14-1-5-16(6-2-14)21-17-7-3-15(4-8-17)20-12-13-9-10-19-11-13/h1-8,13,19-20H,9-12H2.
What are the key properties of 4-(4-chlorophenoxy)-N-(pyrrolidin-3-ylmethyl)aniline?
4-(4-chlorophenoxy)-N-(pyrrolidin-3-ylmethyl)aniline has a molecular weight of 302.81 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-N-(pyrrolidin-3-ylmethyl)aniline is sourced from PubChem (CID 86273324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).