(2S)-3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]butan-1-ol

C12H27N3O — CID 82889379

IUPAC(2S)-3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]butan-1-ol
SMILESCC(C)[C@@H](CO)NCCN1CCN(C)CC1
InChIInChI=1S/C12H27N3O/c1-11(2)12(10-16)13-4-5-15-8-6-14(3)7-9-15/h11-13,16H,4-10H2,1-3H3/t12-/m1/s1
InChIKeyQXUSNKHGYXYXRZ-GFCCVEGCSA-N
MW229.37 g/mol
LogP-0.16
Rot. Bonds6

About (2S)-3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]butan-1-ol

(2S)-3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]butan-1-ol (PubChem CID 82889379) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is (2S)-3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]butan-1-ol
PubChem CID82889379
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name(2S)-3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]butan-1-ol
SMILESCC(C)[C@@H](CO)NCCN1CCN(C)CC1
InChIInChI=1S/C12H27N3O/c1-11(2)12(10-16)13-4-5-15-8-6-14(3)7-9-15/h11-13,16H,4-10H2,1-3H3/t12-/m1/s1
InChIKeyQXUSNKHGYXYXRZ-GFCCVEGCSA-N
XLogP-0.16
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-(2-morpholin-4-ylethylamino)butan-1-ol
CID 79250355
N-[2-(4-methylpiperazin-1-yl)ethyl]propan-2-amine;molecular hydrogen
CID 171627808
2-methyl-3-[2-(4-methylpiperazin-1-yl)ethylamino]butan-2-ol
CID 65338096
3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]butanamide
CID 106344756
4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pentan-2-amine
CID 60923926
N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]pentan-3-amine
CID 62573209
2-(2-pyrrolidin-1-ylethylamino)propane-1,3-diol
CID 107911684
2,3-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]butan-1-amine
CID 82888946
2-[2-(4-methylpiperazin-1-yl)ethylamino]-3-phenylpropan-1-ol
CID 82889725
N-[2-(azocan-1-yl)ethyl]propan-2-amine
CID 60841843
4-methoxy-4-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]pentan-2-amine
CID 54861123
2-[3-(4-methylpiperazin-1-yl)propylamino]propanoic acid
CID 66172084

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]butan-1-ol (CID 82889379) is (2S)-3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]butan-1-ol is CC(C)[C@@H](CO)NCCN1CCN(C)CC1.
What is the InChIKey of (2S)-3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]butan-1-ol?
The InChIKey is QXUSNKHGYXYXRZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H27N3O/c1-11(2)12(10-16)13-4-5-15-8-6-14(3)7-9-15/h11-13,16H,4-10H2,1-3H3/t12-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]butan-1-ol?
(2S)-3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]butan-1-ol has a molecular weight of 229.37 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[2-(4-methylpiperazin-1-yl)ethylamino]butan-1-ol is sourced from PubChem (CID 82889379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).