N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine

C15H21NO — CID 29049488

IUPACN-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1ccc(OCCCCC)cc1
InChIInChI=1S/C15H21NO/c1-3-5-6-12-17-15-9-7-14(8-10-15)13-16-11-4-2/h2,7-10,16H,3,5-6,11-13H2,1H3
InChIKeyQJFXALCQKJDFAG-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.98
Rot. Bonds8

About N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine

N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine (PubChem CID 29049488) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine
PubChem CID29049488
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC NameN-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1ccc(OCCCCC)cc1
InChIInChI=1S/C15H21NO/c1-3-5-6-12-17-15-9-7-14(8-10-15)13-16-11-4-2/h2,7-10,16H,3,5-6,11-13H2,1H3
InChIKeyQJFXALCQKJDFAG-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-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
1-(4-pentoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine
CID 28670478
2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine
CID 60657431
N-[(4-hexoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 54805408
2-[(4-octoxyphenyl)methylamino]acetaldehyde
CID 170224550
2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile
CID 43221239
N-[(4-octoxyphenyl)methyl]hydroxylamine
CID 22368623
1,4-dipentoxybenzene
CID 18314717
3-[[(4-pentoxyphenyl)methylamino]methyl]pentan-3-ol
CID 62059388
(2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol
CID 46872164
N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376

Frequently Asked Questions

What is the IUPAC name of N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine (CID 29049488) is N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine is C#CCNCc1ccc(OCCCCC)cc1.
What is the InChIKey of N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine?
The InChIKey is QJFXALCQKJDFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-3-5-6-12-17-15-9-7-14(8-10-15)13-16-11-4-2/h2,7-10,16H,3,5-6,11-13H2,1H3.
What are the key properties of N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine?
N-[(4-pentoxyphenyl)methyl]prop-2-yn-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-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 29049488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).