2-(4-benzylpiperazin-1-yl)-4-methoxy-3-methylbutan-1-amine

C17H29N3O — CID 116501576

IUPAC2-(4-benzylpiperazin-1-yl)-4-methoxy-3-methylbutan-1-amine
SMILESCOCC(C)C(CN)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H29N3O/c1-15(14-21-2)17(12-18)20-10-8-19(9-11-20)13-16-6-4-3-5-7-16/h3-7,15,17H,8-14,18H2,1-2H3
InChIKeyDDVRTZQDFAHGIF-UHFFFAOYSA-N
MW291.44 g/mol
LogP1.41
Rot. Bonds7

About 2-(4-benzylpiperazin-1-yl)-4-methoxy-3-methylbutan-1-amine

2-(4-benzylpiperazin-1-yl)-4-methoxy-3-methylbutan-1-amine (PubChem CID 116501576) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-4-methoxy-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-4-methoxy-3-methylbutan-1-amine
PubChem CID116501576
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name2-(4-benzylpiperazin-1-yl)-4-methoxy-3-methylbutan-1-amine
SMILESCOCC(C)C(CN)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H29N3O/c1-15(14-21-2)17(12-18)20-10-8-19(9-11-20)13-16-6-4-3-5-7-16/h3-7,15,17H,8-14,18H2,1-2H3
InChIKeyDDVRTZQDFAHGIF-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzylpiperazin-1-yl)-2-phenylethanamine
CID 18071222
1-benzyl-4-[(2R)-butan-2-yl]piperazine
CID 2248321
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)propanamide
CID 9275184
1-benzyl-4-methylpiperazine;methanamine
CID 174694163
(2R)-2-(4-benzylpiperazin-1-yl)propan-1-ol
CID 129395668
1-benzyl-4-[(2R)-4-phenylbutan-2-yl]piperazine
CID 1378378
1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one
CID 136523621
(2R)-1-(4-benzylpiperazin-1-yl)-3-propan-2-yloxypropan-2-ol
CID 889732
4-methoxy-3-methyl-1-phenylbutan-2-amine
CID 115625025
1-(4-benzylpiperazin-1-yl)-3-methylbutan-2-amine
CID 43199540
(2S)-4-(4-benzylpiperazin-1-yl)butan-2-amine
CID 93338021

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-methoxy-3-methylbutan-1-amine?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-4-methoxy-3-methylbutan-1-amine (CID 116501576) is 2-(4-benzylpiperazin-1-yl)-4-methoxy-3-methylbutan-1-amine.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-4-methoxy-3-methylbutan-1-amine?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-4-methoxy-3-methylbutan-1-amine is COCC(C)C(CN)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-4-methoxy-3-methylbutan-1-amine?
The InChIKey is DDVRTZQDFAHGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-15(14-21-2)17(12-18)20-10-8-19(9-11-20)13-16-6-4-3-5-7-16/h3-7,15,17H,8-14,18H2,1-2H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-4-methoxy-3-methylbutan-1-amine?
2-(4-benzylpiperazin-1-yl)-4-methoxy-3-methylbutan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-4-methoxy-3-methylbutan-1-amine is sourced from PubChem (CID 116501576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).