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

C17H29NO3 — CID 43398782

IUPACN-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C17H29NO3/c1-6-7-8-9-13(2)18-12-14-10-16(20-4)17(21-5)11-15(14)19-3/h10-11,13,18H,6-9,12H2,1-5H3
InChIKeyJIEJICYTIYBTAG-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.77
Rot. Bonds10

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

N-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine (PubChem CID 43398782) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is N-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine.

Molecular Properties

Compound NameN-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine
PubChem CID43398782
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC NameN-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine
SMILESCCCCCC(C)NCc1cc(OC)c(OC)cc1OC
InChIInChI=1S/C17H29NO3/c1-6-7-8-9-13(2)18-12-14-10-16(20-4)17(21-5)11-15(14)19-3/h10-11,13,18H,6-9,12H2,1-5H3
InChIKeyJIEJICYTIYBTAG-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
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-[(2,4,5-trimethoxyphenyl)methyl]hexan-2-amine
CID 62198160
(2S)-N-[(2,5-dimethoxyphenyl)methyl]heptan-2-amine
CID 93035260
N-[(5-bromo-2-methoxyphenyl)methyl]heptan-2-amine
CID 43398788
4-ethylsulfanyl-N-[(2,4,5-trimethoxyphenyl)methyl]butan-2-amine
CID 115660533
N-[(2-methoxy-5-methylphenyl)methyl]hexan-2-amine
CID 62199273
N-[(3,4-dimethoxyphenyl)methyl]octan-2-amine
CID 43085029
N-[(2-methoxy-5-nitrophenyl)methyl]hexan-2-amine
CID 62200224
N-[(3-bromo-4-methoxyphenyl)methyl]octan-2-amine
CID 43220775
N-[(2,4,5-trimethoxyphenyl)methyl]butan-1-amine
CID 4719013
N-[(2-methoxy-5-methylphenyl)methyl]pentan-2-amine
CID 43406677
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine
CID 43220769
N-[(2-fluoro-3-methoxyphenyl)methyl]hexan-2-amine
CID 113453549

Frequently Asked Questions

What is the IUPAC name of N-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine?
The IUPAC name of N-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine (CID 43398782) is N-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine.
What is the SMILES notation for N-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine?
The canonical SMILES for N-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine is CCCCCC(C)NCc1cc(OC)c(OC)cc1OC.
What is the InChIKey of N-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine?
The InChIKey is JIEJICYTIYBTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-6-7-8-9-13(2)18-12-14-10-16(20-4)17(21-5)11-15(14)19-3/h10-11,13,18H,6-9,12H2,1-5H3.
What are the key properties of N-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine?
N-[(2,4,5-trimethoxyphenyl)methyl]heptan-2-amine has a molecular weight of 295.42 g/mol, XLogP of 3.77, 10 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]heptan-2-amine is sourced from PubChem (CID 43398782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).