N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine

C16H26ClNO2 — CID 29226358

IUPACN-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESCCCOc1c(Cl)cc(CNCCC(C)C)cc1OC
InChIInChI=1S/C16H26ClNO2/c1-5-8-20-16-14(17)9-13(10-15(16)19-4)11-18-7-6-12(2)3/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyZREIJAZFXBOPET-UHFFFAOYSA-N
MW299.84 g/mol
LogP4.27
Rot. Bonds9

About N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine

N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine (PubChem CID 29226358) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
PubChem CID29226358
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC NameN-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESCCCOc1c(Cl)cc(CNCCC(C)C)cc1OC
InChIInChI=1S/C16H26ClNO2/c1-5-8-20-16-14(17)9-13(10-15(16)19-4)11-18-7-6-12(2)3/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyZREIJAZFXBOPET-UHFFFAOYSA-N
XLogP4.27
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 54.27
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-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210561
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210555
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 29241800
2-[2-chloro-6-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]acetamide
CID 28548296
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-phenylethanamine
CID 29226114
N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 43276563
N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine
CID 81106399
N-[[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]methyl]propan-2-amine
CID 43276583
N-[[3-chloro-5-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63062852
N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine
CID 107890952
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43213831
1-(3-chloro-5-methoxy-4-propoxyphenyl)propan-2-amine
CID 54930877

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine (CID 29226358) is N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine is CCCOc1c(Cl)cc(CNCCC(C)C)cc1OC.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is ZREIJAZFXBOPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-5-8-20-16-14(17)9-13(10-15(16)19-4)11-18-7-6-12(2)3/h9-10,12,18H,5-8,11H2,1-4H3.
What are the key properties of N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine?
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 299.84 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 29226358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).