N-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine

C15H21NO — CID 113374110

IUPACN-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCCCOc1cccc(CNCCC)c1
InChIInChI=1S/C15H21NO/c1-3-5-6-11-17-15-9-7-8-14(12-15)13-16-10-4-2/h1,7-9,12,16H,4-6,10-11,13H2,2H3
InChIKeyAJBCUCCYGDEVRV-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.98
Rot. Bonds8

About N-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine

N-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine (PubChem CID 113374110) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is N-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine
PubChem CID113374110
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC NameN-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCCCOc1cccc(CNCCC)c1
InChIInChI=1S/C15H21NO/c1-3-5-6-11-17-15-9-7-8-14(12-15)13-16-10-4-2/h1,7-9,12,16H,4-6,10-11,13H2,2H3
InChIKeyAJBCUCCYGDEVRV-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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-ethoxyphenyl)methyl]but-3-yn-1-amine
CID 63654869
N-[[3-(2-methoxyethoxy)phenyl]methyl]propan-1-amine
CID 39246100
5-[3-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62227082
N-[(3-prop-2-ynoxyphenyl)methyl]heptan-1-amine
CID 98128493
N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860
N-[[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]methyl]propan-1-amine
CID 62419119
N-[[3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 62455235
N-[[3-[2-[methyl(propyl)amino]ethoxy]phenyl]methyl]propan-1-amine
CID 55074388
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
methyl 3-[3-(propylaminomethyl)phenoxy]propanoate
CID 63949501
N-[(3-but-3-ynylsulfanylphenyl)methyl]propan-1-amine
CID 66349225

Frequently Asked Questions

What is the IUPAC name of N-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine (CID 113374110) is N-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine is C#CCCCOc1cccc(CNCCC)c1.
What is the InChIKey of N-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine?
The InChIKey is AJBCUCCYGDEVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-3-5-6-11-17-15-9-7-8-14(12-15)13-16-10-4-2/h1,7-9,12,16H,4-6,10-11,13H2,2H3.
What are the key properties of N-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine?
N-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine has a molecular weight of 231.34 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 113374110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).