N-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine

C16H24ClNO2 — CID 76983294

IUPACN-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
SMILESCC=CCOc1c(Cl)cc(CNCC(C)C)cc1OC
InChIInChI=1S/C16H24ClNO2/c1-5-6-7-20-16-14(17)8-13(9-15(16)19-4)11-18-10-12(2)3/h5-6,8-9,12,18H,7,10-11H2,1-4H3
InChIKeyGOOOCNIFLGMWSY-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.05
Rot. Bonds8

About N-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine

N-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine (PubChem CID 76983294) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is N-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
PubChem CID76983294
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC NameN-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
SMILESCC=CCOc1c(Cl)cc(CNCC(C)C)cc1OC
InChIInChI=1S/C16H24ClNO2/c1-5-6-7-20-16-14(17)8-13(9-15(16)19-4)11-18-10-12(2)3/h5-6,8-9,12,18H,7,10-11H2,1-4H3
InChIKeyGOOOCNIFLGMWSY-UHFFFAOYSA-N
XLogP4.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63063707
N-[[4-[(E)-but-2-enoxy]-3-chloro-5-methoxyphenyl]methyl]cyclopropanamine
CID 60878931
N-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63061471
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 4717010
N-[(2-but-2-enoxy-3,5-dichlorophenyl)methyl]-2-methylpropan-1-amine
CID 76997511
2-[2-chloro-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63062500
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]propan-2-ol
CID 4717439
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291337
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904164
4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde
CID 43114907
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 60657416
N-[[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63487203

Frequently Asked Questions

What is the IUPAC name of N-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine (CID 76983294) is N-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine is CC=CCOc1c(Cl)cc(CNCC(C)C)cc1OC.
What is the InChIKey of N-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is GOOOCNIFLGMWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-5-6-7-20-16-14(17)8-13(9-15(16)19-4)11-18-10-12(2)3/h5-6,8-9,12,18H,7,10-11H2,1-4H3.
What are the key properties of N-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine?
N-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 297.83 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-but-2-enoxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 76983294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).