N-[[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]methyl]propan-1-amine

C17H29NO3 — CID 62104364

IUPACN-[[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(OC)c(OCC(C)CC)c(OC)c1
InChIInChI=1S/C17H29NO3/c1-6-8-18-11-14-9-15(19-4)17(16(10-14)20-5)21-12-13(3)7-2/h9-10,13,18H,6-8,11-12H2,1-5H3
InChIKeyCVTXOCXZGYKDRP-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.63
Rot. Bonds10

About N-[[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]methyl]propan-1-amine

N-[[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]methyl]propan-1-amine (PubChem CID 62104364) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is N-[[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]methyl]propan-1-amine
PubChem CID62104364
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC NameN-[[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(OC)c(OCC(C)CC)c(OC)c1
InChIInChI=1S/C17H29NO3/c1-6-8-18-11-14-9-15(19-4)17(16(10-14)20-5)21-12-13(3)7-2/h9-10,13,18H,6-8,11-12H2,1-5H3
InChIKeyCVTXOCXZGYKDRP-UHFFFAOYSA-N
XLogP3.63
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]-N-methylmethanamine
CID 62104186
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]propan-1-amine
CID 43516566
N-[[3,5-dimethoxy-4-(2-methylpentoxy)phenyl]methyl]ethanamine
CID 62266219
N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17293493
1-[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]propan-2-amine
CID 62103493
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43213831
2,6-dimethoxy-4-(propylaminomethyl)phenol;hydrochloride
CID 45259502
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 60887350
N-[[3,5-dimethyl-4-(2-methylpropoxy)phenyl]methyl]propan-1-amine
CID 43276745
N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine
CID 55193645
N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 43276563
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]methyl]propan-1-amine (CID 62104364) is N-[[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(OC)c(OCC(C)CC)c(OC)c1.
What is the InChIKey of N-[[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]methyl]propan-1-amine?
The InChIKey is CVTXOCXZGYKDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-6-8-18-11-14-9-15(19-4)17(16(10-14)20-5)21-12-13(3)7-2/h9-10,13,18H,6-8,11-12H2,1-5H3.
What are the key properties of N-[[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]methyl]propan-1-amine?
N-[[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]methyl]propan-1-amine has a molecular weight of 295.42 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethoxy-4-(2-methylbutoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 62104364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).