N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine

C14H22ClNO2 — CID 17210561

IUPACN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESCOc1cc(CNCCC(C)C)cc(Cl)c1OC
InChIInChI=1S/C14H22ClNO2/c1-10(2)5-6-16-9-11-7-12(15)14(18-4)13(8-11)17-3/h7-8,10,16H,5-6,9H2,1-4H3
InChIKeyZFJDVFHPVNNZAC-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.49
Rot. Bonds7

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

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine (PubChem CID 17210561) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
PubChem CID17210561
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESCOc1cc(CNCCC(C)C)cc(Cl)c1OC
InChIInChI=1S/C14H22ClNO2/c1-10(2)5-6-16-9-11-7-12(15)14(18-4)13(8-11)17-3/h7-8,10,16H,5-6,9H2,1-4H3
InChIKeyZFJDVFHPVNNZAC-UHFFFAOYSA-N
XLogP3.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210555
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29226358
2-[2-chloro-6-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]acetamide
CID 28548296
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]-2,2-dimethoxyethanamine
CID 60657416
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43213831
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4717465
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081067
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632786
N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine
CID 107890952
N-[[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63063707

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine (CID 17210561) is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine is COc1cc(CNCCC(C)C)cc(Cl)c1OC.
What is the InChIKey of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is ZFJDVFHPVNNZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2/c1-10(2)5-6-16-9-11-7-12(15)14(18-4)13(8-11)17-3/h7-8,10,16H,5-6,9H2,1-4H3.
What are the key properties of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine?
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 271.79 g/mol, XLogP of 3.49, 7 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-methylbutan-1-amine is sourced from PubChem (CID 17210561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).