N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine

C16H27NO3 — CID 43363394

IUPACN-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine
SMILESCCCCCNC(C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H27NO3/c1-6-7-8-9-17-12(2)13-10-14(18-3)16(20-5)15(11-13)19-4/h10-12,17H,6-9H2,1-5H3
InChIKeyMGYCIQVPPYFFJO-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.55
Rot. Bonds9

About N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine

N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine (PubChem CID 43363394) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine
PubChem CID43363394
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC NameN-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine
SMILESCCCCCNC(C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H27NO3/c1-6-7-8-9-17-12(2)13-10-14(18-3)16(20-5)15(11-13)19-4/h10-12,17H,6-9H2,1-5H3
InChIKeyMGYCIQVPPYFFJO-UHFFFAOYSA-N
XLogP3.55
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.55
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-[1-(4-fluoro-3-methoxyphenyl)ethyl]pentan-1-amine
CID 82993667
2,3-dimethyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butan-1-amine
CID 64568461
N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine
CID 115566559
N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-yn-1-amine
CID 43363384
2,2-dimethyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]butan-1-amine
CID 103460607
N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propan-1-amine
CID 43279483
N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-2-amine
CID 43173534
2-methyl-N-propyl-1-(3,4,5-trimethoxyphenyl)propan-1-amine
CID 114978465
N-ethoxy-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 82710078
N-hexyl-3,4,5-trimethoxyaniline
CID 28876878
2-methyl-1-[1-(3,4,5-trimethoxyphenyl)ethylamino]propan-2-ol
CID 63239416
N-[(1S)-1-(3-methoxyphenyl)ethyl]hexan-1-amine
CID 30052666

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine?
The IUPAC name of N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine (CID 43363394) is N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine.
What is the SMILES notation for N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine?
The canonical SMILES for N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine is CCCCCNC(C)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine?
The InChIKey is MGYCIQVPPYFFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-6-7-8-9-17-12(2)13-10-14(18-3)16(20-5)15(11-13)19-4/h10-12,17H,6-9H2,1-5H3.
What are the key properties of N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine?
N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine has a molecular weight of 281.40 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4,5-trimethoxyphenyl)ethyl]pentan-1-amine is sourced from PubChem (CID 43363394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).