3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine

C16H25NO3 — CID 115639480

IUPAC3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine
SMILESCOc1cc(CNCCCC2CC2)cc(OC)c1OC
InChIInChI=1S/C16H25NO3/c1-18-14-9-13(10-15(19-2)16(14)20-3)11-17-8-4-5-12-6-7-12/h9-10,12,17H,4-8,11H2,1-3H3
InChIKeyAXCYGGRBSWYEOF-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.99
Rot. Bonds9

About 3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine

3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine (PubChem CID 115639480) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine
PubChem CID115639480
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine
SMILESCOc1cc(CNCCCC2CC2)cc(OC)c1OC
InChIInChI=1S/C16H25NO3/c1-18-14-9-13(10-15(19-2)16(14)20-3)11-17-8-4-5-12-6-7-12/h9-10,12,17H,4-8,11H2,1-3H3
InChIKeyAXCYGGRBSWYEOF-UHFFFAOYSA-N
XLogP2.99
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.99
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

2-cyclopentyl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 60733457
3-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 115639482
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine
CID 115639614
N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine
CID 60889130
2-[3-[(3,4,5-trimethoxyphenyl)methylamino]propylamino]ethanol
CID 17214225
N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17293493
3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid
CID 11244091
1-(2-cyclopropylethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111604741
2-(cyclopropylmethylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 119691576
2-methyl-N-[5-[(3,4,5-trimethoxyphenyl)methylamino]pentyl]propane-2-sulfonamide
CID 70938746
(E)-N-[(3,4,5-trimethoxyphenyl)methyl]pent-3-en-1-amine
CID 115629149
3-[[(3-bromo-4,5-dimethoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270665

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine (CID 115639480) is 3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine is COc1cc(CNCCCC2CC2)cc(OC)c1OC.
What is the InChIKey of 3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine?
The InChIKey is AXCYGGRBSWYEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-18-14-9-13(10-15(19-2)16(14)20-3)11-17-8-4-5-12-6-7-12/h9-10,12,17H,4-8,11H2,1-3H3.
What are the key properties of 3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine?
3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine has a molecular weight of 279.38 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 115639480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).