N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine

C14H23NO3 — CID 4719013

IUPACN-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine
SMILESCCCCNCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C14H23NO3/c1-5-6-7-15-10-11-8-13(17-3)14(18-4)9-12(11)16-2/h8-9,15H,5-7,10H2,1-4H3
InChIKeyIJBRWNDWCUZLPZ-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.60
Rot. Bonds8

About N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine

N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine (PubChem CID 4719013) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine
PubChem CID4719013
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC NameN-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine
SMILESCCCCNCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C14H23NO3/c1-5-6-7-15-10-11-8-13(17-3)14(18-4)9-12(11)16-2/h8-9,15H,5-7,10H2,1-4H3
InChIKeyIJBRWNDWCUZLPZ-UHFFFAOYSA-N
XLogP2.60
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.60
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

N-methyl-N'-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 113405170
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pentan-1-amine
CID 64989480
2-methyl-5-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol
CID 103859360
1-[2-[(2,4,5-trimethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4721310
N-[(2,4-dimethoxyphenyl)methyl]heptan-1-amine
CID 4719115
N-[(2,4-dimethoxyphenyl)methyl]hexan-1-amine
CID 4722370
N-[(2,4,5-trimethoxyphenyl)methyl]hexan-2-amine
CID 62198160
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]pentan-1-amine
CID 66530852
2-[2-[(2,4,5-trimethoxyphenyl)methylamino]ethoxy]acetamide
CID 106235678
N-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine
CID 43398782
2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl carbamate
CID 83210035
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine
CID 66535665

Frequently Asked Questions

What is the IUPAC name of N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine?
The IUPAC name of N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine (CID 4719013) is N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine is CCCCNCc1cc(OC)c(OC)cc1OC.
What is the InChIKey of N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine?
The InChIKey is IJBRWNDWCUZLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-6-7-15-10-11-8-13(17-3)14(18-4)9-12(11)16-2/h8-9,15H,5-7,10H2,1-4H3.
What are the key properties of N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine?
N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine has a molecular weight of 253.34 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 4719013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).