N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine

C14H20ClNO2 — CID 103527776

IUPACN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine
SMILESCOc1cc(CNCC=C(C)C)cc(Cl)c1OC
InChIInChI=1S/C14H20ClNO2/c1-10(2)5-6-16-9-11-7-12(15)14(18-4)13(8-11)17-3/h5,7-8,16H,6,9H2,1-4H3
InChIKeyLKPZWQCEXSAWLJ-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.41
Rot. Bonds6

About N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine (PubChem CID 103527776) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine
PubChem CID103527776
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine
SMILESCOc1cc(CNCC=C(C)C)cc(Cl)c1OC
InChIInChI=1S/C14H20ClNO2/c1-10(2)5-6-16-9-11-7-12(15)14(18-4)13(8-11)17-3/h5,7-8,16H,6,9H2,1-4H3
InChIKeyLKPZWQCEXSAWLJ-UHFFFAOYSA-N
XLogP3.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63062497
[1-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]cyclopropyl]methanol
CID 79478438
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 60657416
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210561
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904164
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718954
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632786
4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963112
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4717465
N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4719130
1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2-phenylpropan-2-ol
CID 111121700
2-[1-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]cyclopropyl]ethanol
CID 114750331

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine (CID 103527776) is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine is COc1cc(CNCC=C(C)C)cc(Cl)c1OC.
What is the InChIKey of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine?
The InChIKey is LKPZWQCEXSAWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-10(2)5-6-16-9-11-7-12(15)14(18-4)13(8-11)17-3/h5,7-8,16H,6,9H2,1-4H3.
What are the key properties of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine?
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine has a molecular weight of 269.77 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 103527776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).