N-[[3-[(2,5-dichlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine

C16H23Cl2NO — CID 114534688

IUPACN-[[3-[(2,5-dichlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(Cc2cc(Cl)ccc2Cl)CCOC1C
InChIInChI=1S/C16H23Cl2NO/c1-11(2)19-10-16(6-7-20-12(16)3)9-13-8-14(17)4-5-15(13)18/h4-5,8,11-12,19H,6-7,9-10H2,1-3H3
InChIKeyRKRKEHGXYILCIS-UHFFFAOYSA-N
MW316.27 g/mol
LogP4.33
Rot. Bonds5

About N-[[3-[(2,5-dichlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine

N-[[3-[(2,5-dichlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine (PubChem CID 114534688) has the molecular formula C16H23Cl2NO and a molecular weight of 316.27 g/mol. Its IUPAC name is N-[[3-[(2,5-dichlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-[(2,5-dichlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine
PubChem CID114534688
Molecular FormulaC16H23Cl2NO
Molecular Weight316.27 g/mol
Exact Mass315.12
IUPAC NameN-[[3-[(2,5-dichlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(Cc2cc(Cl)ccc2Cl)CCOC1C
InChIInChI=1S/C16H23Cl2NO/c1-11(2)19-10-16(6-7-20-12(16)3)9-13-8-14(17)4-5-15(13)18/h4-5,8,11-12,19H,6-7,9-10H2,1-3H3
InChIKeyRKRKEHGXYILCIS-UHFFFAOYSA-N
XLogP4.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2,5-dichlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-[(2,5-dichlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine (CID 114534688) is N-[[3-[(2,5-dichlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-[(2,5-dichlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-[(2,5-dichlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine is CC(C)NCC1(Cc2cc(Cl)ccc2Cl)CCOC1C.
What is the InChIKey of N-[[3-[(2,5-dichlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine?
The InChIKey is RKRKEHGXYILCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2NO/c1-11(2)19-10-16(6-7-20-12(16)3)9-13-8-14(17)4-5-15(13)18/h4-5,8,11-12,19H,6-7,9-10H2,1-3H3.
What are the key properties of N-[[3-[(2,5-dichlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine?
N-[[3-[(2,5-dichlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine has a molecular weight of 316.27 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2,5-dichlorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 114534688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).