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

C14H19NO — CID 114415274

IUPACN-[(4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1ccc(OC(C)C)cc1
InChIInChI=1S/C14H19NO/c1-5-12(4)15-10-13-6-8-14(9-7-13)16-11(2)3/h1,6-9,11-12,15H,10H2,2-4H3
InChIKeyJJWKTEXORUJFKM-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.59
Rot. Bonds5

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

N-[(4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine (PubChem CID 114415274) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is N-[(4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[(4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine
PubChem CID114415274
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC NameN-[(4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine
SMILESC#CC(C)NCc1ccc(OC(C)C)cc1
InChIInChI=1S/C14H19NO/c1-5-12(4)15-10-13-6-8-14(9-7-13)16-11(2)3/h1,6-9,11-12,15H,10H2,2-4H3
InChIKeyJJWKTEXORUJFKM-UHFFFAOYSA-N
XLogP2.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine
CID 114415529
(2S)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 39245142
N-[(4-propan-2-yloxyphenyl)methyl]pentan-3-amine
CID 43756540
1,1-dicyclopropyl-N-[(4-propan-2-yloxyphenyl)methyl]methanamine
CID 43768490
N-[[4-(difluoromethoxy)phenyl]methyl]-4-methylpent-1-yn-3-amine
CID 114202061
N-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]propanamide
CID 61057989
methyl 2-[(4-propan-2-yloxyphenyl)methylamino]propanoate
CID 60781966
N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine
CID 113256054
N-[(4-propan-2-yloxyphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61223769
4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 115640046
1-(4-propan-2-yloxyphenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 43204819
4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]phenol
CID 115581451

Frequently Asked Questions

What is the IUPAC name of N-[(4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine?
The IUPAC name of N-[(4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine (CID 114415274) is N-[(4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine.
What is the SMILES notation for N-[(4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine?
The canonical SMILES for N-[(4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine is C#CC(C)NCc1ccc(OC(C)C)cc1.
What is the InChIKey of N-[(4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine?
The InChIKey is JJWKTEXORUJFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-5-12(4)15-10-13-6-8-14(9-7-13)16-11(2)3/h1,6-9,11-12,15H,10H2,2-4H3.
What are the key properties of N-[(4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine?
N-[(4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine has a molecular weight of 217.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-propan-2-yloxyphenyl)methyl]but-3-yn-2-amine is sourced from PubChem (CID 114415274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).