N-(3-phenoxypropyl)hex-1-yn-3-amine

C15H21NO — CID 106230103

IUPACN-(3-phenoxypropyl)hex-1-yn-3-amine
SMILESC#CC(CCC)NCCCOc1ccccc1
InChIInChI=1S/C15H21NO/c1-3-9-14(4-2)16-12-8-13-17-15-10-6-5-7-11-15/h2,5-7,10-11,14,16H,3,8-9,12-13H2,1H3
InChIKeyBDZMLKYPEKGROH-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.85
Rot. Bonds8

About N-(3-phenoxypropyl)hex-1-yn-3-amine

N-(3-phenoxypropyl)hex-1-yn-3-amine (PubChem CID 106230103) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is N-(3-phenoxypropyl)hex-1-yn-3-amine.

Molecular Properties

Compound NameN-(3-phenoxypropyl)hex-1-yn-3-amine
PubChem CID106230103
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC NameN-(3-phenoxypropyl)hex-1-yn-3-amine
SMILESC#CC(CCC)NCCCOc1ccccc1
InChIInChI=1S/C15H21NO/c1-3-9-14(4-2)16-12-8-13-17-15-10-6-5-7-11-15/h2,5-7,10-11,14,16H,3,8-9,12-13H2,1H3
InChIKeyBDZMLKYPEKGROH-UHFFFAOYSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.85
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

N-[(3-propoxyphenyl)methyl]hex-1-yn-3-amine
CID 114160786
N-hex-1-yn-3-yldecan-1-amine
CID 106226428
2,4-dimethyl-N-(3-phenoxypropyl)pentan-3-amine
CID 112743218
N-(2-phenoxyethyl)octan-2-amine
CID 60689825
4-methyl-N-(3-phenoxypropyl)pentan-2-amine
CID 62380766
1-chloro-N-(3-phenoxypropyl)propan-2-amine
CID 65026073
2-[3-[(hex-1-yn-3-ylamino)methyl]phenoxy]acetonitrile
CID 114160914
3-[2-(pent-1-yn-3-ylamino)ethoxy]benzoic acid
CID 106231864
N-(2-phenoxyethyl)propan-1-amine
CID 6453152
2-(3-phenoxypropylamino)-N-propylpropanamide
CID 60695598
N-methyl-3-phenoxypropan-1-amine
CID 22067856
N-[(1R)-1-(2-bromophenyl)ethyl]-3-phenoxypropan-1-amine
CID 81383584

Frequently Asked Questions

What is the IUPAC name of N-(3-phenoxypropyl)hex-1-yn-3-amine?
The IUPAC name of N-(3-phenoxypropyl)hex-1-yn-3-amine (CID 106230103) is N-(3-phenoxypropyl)hex-1-yn-3-amine.
What is the SMILES notation for N-(3-phenoxypropyl)hex-1-yn-3-amine?
The canonical SMILES for N-(3-phenoxypropyl)hex-1-yn-3-amine is C#CC(CCC)NCCCOc1ccccc1.
What is the InChIKey of N-(3-phenoxypropyl)hex-1-yn-3-amine?
The InChIKey is BDZMLKYPEKGROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-3-9-14(4-2)16-12-8-13-17-15-10-6-5-7-11-15/h2,5-7,10-11,14,16H,3,8-9,12-13H2,1H3.
What are the key properties of N-(3-phenoxypropyl)hex-1-yn-3-amine?
N-(3-phenoxypropyl)hex-1-yn-3-amine has a molecular weight of 231.34 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenoxypropyl)hex-1-yn-3-amine is sourced from PubChem (CID 106230103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).