3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine

C19H21NO — CID 114334348

IUPAC3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(OCCCCc2ccccc2)c1
InChIInChI=1S/C19H21NO/c20-14-7-12-18-11-6-13-19(16-18)21-15-5-4-10-17-8-2-1-3-9-17/h1-3,6,8-9,11,13,16H,4-5,10,14-15,20H2
InChIKeySWNRKCSQHFIIBA-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.40
Rot. Bonds6

About 3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine

3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine (PubChem CID 114334348) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine
PubChem CID114334348
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cccc(OCCCCc2ccccc2)c1
InChIInChI=1S/C19H21NO/c20-14-7-12-18-11-6-13-19(16-18)21-15-5-4-10-17-8-2-1-3-9-17/h1-3,6,8-9,11,13,16H,4-5,10,14-15,20H2
InChIKeySWNRKCSQHFIIBA-UHFFFAOYSA-N
XLogP3.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene
CID 114334344
4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol
CID 60800438
3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine
CID 54969909
3-[3-(4,4-dimethylpentoxy)phenyl]prop-2-yn-1-amine
CID 114210068
3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
CID 64566759
3-[3-(3-methylsulfonylpropoxy)phenyl]prop-2-yn-1-amine
CID 63192000
3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]prop-2-yn-1-amine
CID 104564421
3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-amine
CID 61492088
3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 55025222
3-[3-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 61490516
1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
3-[3-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-amine
CID 107754426

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine (CID 114334348) is 3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine is NCC#Cc1cccc(OCCCCc2ccccc2)c1.
What is the InChIKey of 3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is SWNRKCSQHFIIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c20-14-7-12-18-11-6-13-19(16-18)21-15-5-4-10-17-8-2-1-3-9-17/h1-3,6,8-9,11,13,16H,4-5,10,14-15,20H2.
What are the key properties of 3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine?
3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 279.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-phenylbutoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 114334348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).