N-[2-(2-chloro-4-methylphenyl)-1-(2-methyloxolan-2-yl)ethyl]propan-1-amine

C17H26ClNO — CID 106867367

IUPACN-[2-(2-chloro-4-methylphenyl)-1-(2-methyloxolan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(C)cc1Cl)C1(C)CCCO1
InChIInChI=1S/C17H26ClNO/c1-4-9-19-16(17(3)8-5-10-20-17)12-14-7-6-13(2)11-15(14)18/h6-7,11,16,19H,4-5,8-10,12H2,1-3H3
InChIKeySJSOPOSQZKXPES-UHFFFAOYSA-N
MW295.85 g/mol
LogP4.13
Rot. Bonds6

About N-[2-(2-chloro-4-methylphenyl)-1-(2-methyloxolan-2-yl)ethyl]propan-1-amine

N-[2-(2-chloro-4-methylphenyl)-1-(2-methyloxolan-2-yl)ethyl]propan-1-amine (PubChem CID 106867367) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is N-[2-(2-chloro-4-methylphenyl)-1-(2-methyloxolan-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-4-methylphenyl)-1-(2-methyloxolan-2-yl)ethyl]propan-1-amine
PubChem CID106867367
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC NameN-[2-(2-chloro-4-methylphenyl)-1-(2-methyloxolan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(C)cc1Cl)C1(C)CCCO1
InChIInChI=1S/C17H26ClNO/c1-4-9-19-16(17(3)8-5-10-20-17)12-14-7-6-13(2)11-15(14)18/h6-7,11,16,19H,4-5,8-10,12H2,1-3H3
InChIKeySJSOPOSQZKXPES-UHFFFAOYSA-N
XLogP4.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-chloro-3-fluorophenyl)-1-(2-methyloxan-2-yl)ethyl]propan-1-amine
CID 107885030
N-[2-(2-chloro-4-methylphenyl)-1-(2,2-dimethylcyclopentyl)ethyl]propan-1-amine
CID 107191840
N-[2-(4-ethylphenyl)-1-(2-methyloxan-2-yl)ethyl]propan-1-amine
CID 80685283
[2-(4-bromo-2-chlorophenyl)-1-(2-methyloxan-2-yl)ethyl]hydrazine
CID 105256180
N-[1-(2-methyloxolan-2-yl)-2-pyridin-3-ylethyl]propan-1-amine
CID 104736619
N-[1-(2-methyloxan-2-yl)-2-pyridin-4-ylethyl]propan-1-amine
CID 80685111
N-[2-(2-chloro-4-methylphenyl)-1-(5-ethylfuran-2-yl)ethyl]propan-1-amine
CID 106867205
3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine
CID 106865003
N-[(2-chloro-5-fluorophenyl)-(2-methyloxolan-2-yl)methyl]propan-1-amine
CID 105395284
N-[2-(3-methoxyphenyl)-1-(2-methyloxan-2-yl)ethyl]propan-1-amine
CID 80684973
2-(2-chloro-4-methylphenyl)-1-(4-ethoxyoxan-4-yl)-N-methylethanamine
CID 106868855
1-(2-chloro-4-methylphenyl)-3-propan-2-ylsulfanyl-N-propylpropan-2-amine
CID 106868205

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-methylphenyl)-1-(2-methyloxolan-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-chloro-4-methylphenyl)-1-(2-methyloxolan-2-yl)ethyl]propan-1-amine (CID 106867367) is N-[2-(2-chloro-4-methylphenyl)-1-(2-methyloxolan-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-chloro-4-methylphenyl)-1-(2-methyloxolan-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-chloro-4-methylphenyl)-1-(2-methyloxolan-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(C)cc1Cl)C1(C)CCCO1.
What is the InChIKey of N-[2-(2-chloro-4-methylphenyl)-1-(2-methyloxolan-2-yl)ethyl]propan-1-amine?
The InChIKey is SJSOPOSQZKXPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-4-9-19-16(17(3)8-5-10-20-17)12-14-7-6-13(2)11-15(14)18/h6-7,11,16,19H,4-5,8-10,12H2,1-3H3.
What are the key properties of N-[2-(2-chloro-4-methylphenyl)-1-(2-methyloxolan-2-yl)ethyl]propan-1-amine?
N-[2-(2-chloro-4-methylphenyl)-1-(2-methyloxolan-2-yl)ethyl]propan-1-amine has a molecular weight of 295.85 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-methylphenyl)-1-(2-methyloxolan-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 106867367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).