N-[[3-(2-chloroprop-2-enoxy)phenyl]methyl]propan-2-amine

C13H18ClNO — CID 60883728

IUPACN-[[3-(2-chloroprop-2-enoxy)phenyl]methyl]propan-2-amine
SMILESC=C(Cl)COc1cccc(CNC(C)C)c1
InChIInChI=1S/C13H18ClNO/c1-10(2)15-8-12-5-4-6-13(7-12)16-9-11(3)14/h4-7,10,15H,3,8-9H2,1-2H3
InChIKeyLIVOCAHPDCWFAY-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.32
Rot. Bonds6

About N-[[3-(2-chloroprop-2-enoxy)phenyl]methyl]propan-2-amine

N-[[3-(2-chloroprop-2-enoxy)phenyl]methyl]propan-2-amine (PubChem CID 60883728) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-[[3-(2-chloroprop-2-enoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(2-chloroprop-2-enoxy)phenyl]methyl]propan-2-amine
PubChem CID60883728
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-[[3-(2-chloroprop-2-enoxy)phenyl]methyl]propan-2-amine
SMILESC=C(Cl)COc1cccc(CNC(C)C)c1
InChIInChI=1S/C13H18ClNO/c1-10(2)15-8-12-5-4-6-13(7-12)16-9-11(3)14/h4-7,10,15H,3,8-9H2,1-2H3
InChIKeyLIVOCAHPDCWFAY-UHFFFAOYSA-N
XLogP3.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 43278475
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CID 60883726
N-[[3-(2-phenylethoxy)phenyl]methyl]propan-2-amine
CID 39368943
1-[3-(2-chloroprop-2-enoxy)phenyl]ethanol
CID 43504343
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N-[[3-[(3-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 39372695
N-[[3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 62455428
N-[[3-(3-ethylphenoxy)phenyl]methyl]propan-2-amine
CID 63943086
N-[[3-[(2-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 39368949
N-[[3-(3,4-dichlorophenoxy)phenyl]methyl]propan-2-amine
CID 63944292
N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-2-amine;hydrochloride
CID 17213643
N-[[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 106861670

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chloroprop-2-enoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(2-chloroprop-2-enoxy)phenyl]methyl]propan-2-amine (CID 60883728) is N-[[3-(2-chloroprop-2-enoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(2-chloroprop-2-enoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(2-chloroprop-2-enoxy)phenyl]methyl]propan-2-amine is C=C(Cl)COc1cccc(CNC(C)C)c1.
What is the InChIKey of N-[[3-(2-chloroprop-2-enoxy)phenyl]methyl]propan-2-amine?
The InChIKey is LIVOCAHPDCWFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-10(2)15-8-12-5-4-6-13(7-12)16-9-11(3)14/h4-7,10,15H,3,8-9H2,1-2H3.
What are the key properties of N-[[3-(2-chloroprop-2-enoxy)phenyl]methyl]propan-2-amine?
N-[[3-(2-chloroprop-2-enoxy)phenyl]methyl]propan-2-amine has a molecular weight of 239.75 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chloroprop-2-enoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 60883728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).