N-[2-[4-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride

C22H31Cl2NO — CID 18986929

IUPACN-[2-[4-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride
SMILESCCCN(CCC)CCc1ccc(Cl)cc1OCCc1ccccc1.Cl
InChIInChI=1S/C22H30ClNO.ClH/c1-3-14-24(15-4-2)16-12-20-10-11-21(23)18-22(20)25-17-13-19-8-6-5-7-9-19;/h5-11,18H,3-4,12-17H2,1-2H3;1H
InChIKeyWCRYVSSKXIMLEP-UHFFFAOYSA-N
MW396.40 g/mol
LogP6.05
Rot. Bonds11

About N-[2-[4-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride

N-[2-[4-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride (PubChem CID 18986929) has the molecular formula C22H31Cl2NO and a molecular weight of 396.40 g/mol. Its IUPAC name is N-[2-[4-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride
PubChem CID18986929
Molecular FormulaC22H31Cl2NO
Molecular Weight396.40 g/mol
Exact Mass395.18
IUPAC NameN-[2-[4-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride
SMILESCCCN(CCC)CCc1ccc(Cl)cc1OCCc1ccccc1.Cl
InChIInChI=1S/C22H30ClNO.ClH/c1-3-14-24(15-4-2)16-12-20-10-11-21(23)18-22(20)25-17-13-19-8-6-5-7-9-19;/h5-11,18H,3-4,12-17H2,1-2H3;1H
InChIKeyWCRYVSSKXIMLEP-UHFFFAOYSA-N
XLogP6.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.40
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride?
The IUPAC name of N-[2-[4-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride (CID 18986929) is N-[2-[4-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride.
What is the SMILES notation for N-[2-[4-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride?
The canonical SMILES for N-[2-[4-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride is CCCN(CCC)CCc1ccc(Cl)cc1OCCc1ccccc1.Cl.
What is the InChIKey of N-[2-[4-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride?
The InChIKey is WCRYVSSKXIMLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO.ClH/c1-3-14-24(15-4-2)16-12-20-10-11-21(23)18-22(20)25-17-13-19-8-6-5-7-9-19;/h5-11,18H,3-4,12-17H2,1-2H3;1H.
What are the key properties of N-[2-[4-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride?
N-[2-[4-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride has a molecular weight of 396.40 g/mol, XLogP of 6.05, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-chloro-2-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine;hydrochloride is sourced from PubChem (CID 18986929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).