N-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine

C16H22N2O — CID 66444605

IUPACN-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine
SMILESCCn1cccc1CNCCCOc1ccccc1
InChIInChI=1S/C16H22N2O/c1-2-18-12-6-8-15(18)14-17-11-7-13-19-16-9-4-3-5-10-16/h3-6,8-10,12,17H,2,7,11,13-14H2,1H3
InChIKeyPCIOHFFKBJVZQX-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.07
Rot. Bonds8

About N-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine

N-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine (PubChem CID 66444605) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is N-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine
PubChem CID66444605
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC NameN-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine
SMILESCCn1cccc1CNCCCOc1ccccc1
InChIInChI=1S/C16H22N2O/c1-2-18-12-6-8-15(18)14-17-11-7-13-19-16-9-4-3-5-10-16/h3-6,8-10,12,17H,2,7,11,13-14H2,1H3
InChIKeyPCIOHFFKBJVZQX-UHFFFAOYSA-N
XLogP3.07
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine
CID 66411172
N-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 66444811
3-[(1-ethylpyrrol-2-yl)methylamino]propane-1-sulfonamide
CID 66443623
3-phenoxy-N-[(3-propylimidazol-4-yl)methyl]propan-1-amine
CID 66130980
N-[(1-ethylpyrrol-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 66411888
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
N-[(1-ethylpyrrol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 66411495
3-phenoxy-N-[(3-propan-2-ylimidazol-4-yl)methyl]propan-1-amine
CID 66163380
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
N-[[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66402830
N-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine
CID 66411958
3-phenyl-N-[(1-propylpyrrol-2-yl)methyl]propan-1-amine
CID 66411689

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine?
The IUPAC name of N-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine (CID 66444605) is N-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine is CCn1cccc1CNCCCOc1ccccc1.
What is the InChIKey of N-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine?
The InChIKey is PCIOHFFKBJVZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-18-12-6-8-15(18)14-17-11-7-13-19-16-9-4-3-5-10-16/h3-6,8-10,12,17H,2,7,11,13-14H2,1H3.
What are the key properties of N-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine?
N-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine has a molecular weight of 258.37 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine is sourced from PubChem (CID 66444605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).