1-(4-propan-2-yloxyphenyl)hex-1-yn-3-amine

C15H21NO — CID 106225748

IUPAC1-(4-propan-2-yloxyphenyl)hex-1-yn-3-amine
SMILESCCCC(N)C#Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C15H21NO/c1-4-5-14(16)9-6-13-7-10-15(11-8-13)17-12(2)3/h7-8,10-12,14H,4-5,16H2,1-3H3
InChIKeyJISRDQDEFYFQDP-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.95
Rot. Bonds4

About 1-(4-propan-2-yloxyphenyl)hex-1-yn-3-amine

1-(4-propan-2-yloxyphenyl)hex-1-yn-3-amine (PubChem CID 106225748) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-(4-propan-2-yloxyphenyl)hex-1-yn-3-amine.

Molecular Properties

Compound Name1-(4-propan-2-yloxyphenyl)hex-1-yn-3-amine
PubChem CID106225748
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-(4-propan-2-yloxyphenyl)hex-1-yn-3-amine
SMILESCCCC(N)C#Cc1ccc(OC(C)C)cc1
InChIInChI=1S/C15H21NO/c1-4-5-14(16)9-6-13-7-10-15(11-8-13)17-12(2)3/h7-8,10-12,14H,4-5,16H2,1-3H3
InChIKeyJISRDQDEFYFQDP-UHFFFAOYSA-N
XLogP2.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.95
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

1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine
CID 106226249
1-(4-ethylphenyl)hex-1-yn-3-amine
CID 106225693
1-(3,4-diethylphenyl)hex-1-yn-3-amine
CID 114160798
1-propan-2-yloxy-4-propoxybenzene
CID 57276091
1-(5-ethoxy-3-pyridinyl)hex-1-yn-3-amine
CID 106225988
1-(4-propan-2-yloxyphenyl)butan-1-ol
CID 22486858
1-(1-bromobutyl)-4-propan-2-yloxybenzene
CID 63441208
1-(4-cyclopropyloxyphenyl)pent-1-yn-3-amine
CID 106226053
1-(2-methyl-4-propan-2-yloxyphenyl)butan-1-amine
CID 82553641
1-(3-bromohexan-2-yl)-4-propan-2-yloxybenzene
CID 83051049
2-amino-N-(4-propan-2-yloxyphenyl)pentanamide;hydrochloride
CID 119280465
(1S)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 7446792

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yloxyphenyl)hex-1-yn-3-amine?
The IUPAC name of 1-(4-propan-2-yloxyphenyl)hex-1-yn-3-amine (CID 106225748) is 1-(4-propan-2-yloxyphenyl)hex-1-yn-3-amine.
What is the SMILES notation for 1-(4-propan-2-yloxyphenyl)hex-1-yn-3-amine?
The canonical SMILES for 1-(4-propan-2-yloxyphenyl)hex-1-yn-3-amine is CCCC(N)C#Cc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-(4-propan-2-yloxyphenyl)hex-1-yn-3-amine?
The InChIKey is JISRDQDEFYFQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-4-5-14(16)9-6-13-7-10-15(11-8-13)17-12(2)3/h7-8,10-12,14H,4-5,16H2,1-3H3.
What are the key properties of 1-(4-propan-2-yloxyphenyl)hex-1-yn-3-amine?
1-(4-propan-2-yloxyphenyl)hex-1-yn-3-amine has a molecular weight of 231.34 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yloxyphenyl)hex-1-yn-3-amine is sourced from PubChem (CID 106225748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).