N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]propan-2-amine

C15H21Cl2NO — CID 62596994

IUPACN-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(c2ccc(Cl)c(Cl)c2)CCOCC1
InChIInChI=1S/C15H21Cl2NO/c1-11(2)18-10-15(5-7-19-8-6-15)12-3-4-13(16)14(17)9-12/h3-4,9,11,18H,5-8,10H2,1-2H3
InChIKeyLVWPNTXBDKIFRS-UHFFFAOYSA-N
MW302.25 g/mol
LogP4.04
Rot. Bonds4

About N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]propan-2-amine

N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]propan-2-amine (PubChem CID 62596994) has the molecular formula C15H21Cl2NO and a molecular weight of 302.25 g/mol. Its IUPAC name is N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]propan-2-amine
PubChem CID62596994
Molecular FormulaC15H21Cl2NO
Molecular Weight302.25 g/mol
Exact Mass301.10
IUPAC NameN-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(c2ccc(Cl)c(Cl)c2)CCOCC1
InChIInChI=1S/C15H21Cl2NO/c1-11(2)18-10-15(5-7-19-8-6-15)12-3-4-13(16)14(17)9-12/h3-4,9,11,18H,5-8,10H2,1-2H3
InChIKeyLVWPNTXBDKIFRS-UHFFFAOYSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]propan-2-amine (CID 62596994) is N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]propan-2-amine is CC(C)NCC1(c2ccc(Cl)c(Cl)c2)CCOCC1.
What is the InChIKey of N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]propan-2-amine?
The InChIKey is LVWPNTXBDKIFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO/c1-11(2)18-10-15(5-7-19-8-6-15)12-3-4-13(16)14(17)9-12/h3-4,9,11,18H,5-8,10H2,1-2H3.
What are the key properties of N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]propan-2-amine?
N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]propan-2-amine has a molecular weight of 302.25 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dichlorophenyl)oxan-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 62596994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).