N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine

C15H21NO2 — CID 114415529

IUPACN-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C15H21NO2/c1-6-12(4)16-10-13-7-8-14(18-11(2)3)15(9-13)17-5/h1,7-9,11-12,16H,10H2,2-5H3
InChIKeyNHQLBXKUDSFAMG-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.59
Rot. Bonds6

About N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine

N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine (PubChem CID 114415529) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine
PubChem CID114415529
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC NameN-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C15H21NO2/c1-6-12(4)16-10-13-7-8-14(18-11(2)3)15(9-13)17-5/h1,7-9,11-12,16H,10H2,2-5H3
InChIKeyNHQLBXKUDSFAMG-UHFFFAOYSA-N
XLogP2.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]methanamine
CID 30611503
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115623081
1-cyclopropyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 43400202
(2S)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol
CID 28724580
N-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine
CID 115660255
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 28611814
(2R)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4-phenylbutan-2-amine
CID 51989816
1-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 43391975
N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 60882435
4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol
CID 114415445
1-methoxy-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-methylpropan-2-amine
CID 115608160
4-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]phenol
CID 43742604

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine?
The IUPAC name of N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine (CID 114415529) is N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine.
What is the SMILES notation for N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine?
The canonical SMILES for N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine is C#CC(C)NCc1ccc(OC(C)C)c(OC)c1.
What is the InChIKey of N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine?
The InChIKey is NHQLBXKUDSFAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-6-12(4)16-10-13-7-8-14(18-11(2)3)15(9-13)17-5/h1,7-9,11-12,16H,10H2,2-5H3.
What are the key properties of N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine?
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine has a molecular weight of 247.34 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine is sourced from PubChem (CID 114415529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).