4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine

C17H29N3O — CID 62154973

IUPAC4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine
SMILESCOc1ccc(C)cc1CN1CCN(CCCCN)CC1
InChIInChI=1S/C17H29N3O/c1-15-5-6-17(21-2)16(13-15)14-20-11-9-19(10-12-20)8-4-3-7-18/h5-6,13H,3-4,7-12,14,18H2,1-2H3
InChIKeyPBCPTRPTOAHBGF-UHFFFAOYSA-N
MW291.44 g/mol
LogP1.86
Rot. Bonds7

About 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine

4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine (PubChem CID 62154973) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine
PubChem CID62154973
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine
SMILESCOc1ccc(C)cc1CN1CCN(CCCCN)CC1
InChIInChI=1S/C17H29N3O/c1-15-5-6-17(21-2)16(13-15)14-20-11-9-19(10-12-20)8-4-3-7-18/h5-6,13H,3-4,7-12,14,18H2,1-2H3
InChIKeyPBCPTRPTOAHBGF-UHFFFAOYSA-N
XLogP1.86
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[(2-methoxy-5-methylphenyl)methyl]-4-methylpiperazine
CID 144540102
3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43646650
4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine
CID 104791362
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-pentylpiperazine
CID 112802116
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-ol
CID 47010589
ethyl 1-[(2-methoxy-5-methylphenyl)methyl]piperidine-4-carboxylate
CID 60670285
(3S)-1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-3-amine
CID 81492387
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 43251327
1-[1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920705
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]propanenitrile
CID 60673434
6-amino-1-(2-methoxy-5-methylphenyl)hexan-2-one
CID 116572089
1-[(2-methoxy-5-methylphenyl)methyl]-3-methylpyrrolidin-3-ol
CID 103728617

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine?
The IUPAC name of 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine (CID 62154973) is 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine is COc1ccc(C)cc1CN1CCN(CCCCN)CC1.
What is the InChIKey of 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine?
The InChIKey is PBCPTRPTOAHBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-15-5-6-17(21-2)16(13-15)14-20-11-9-19(10-12-20)8-4-3-7-18/h5-6,13H,3-4,7-12,14,18H2,1-2H3.
What are the key properties of 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine?
4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 62154973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).