4-(2-aminoethyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-methylhexanamide

C12H26N2O2 — CID 107219019

IUPAC4-(2-aminoethyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-methylhexanamide
SMILESCC(C)C(CCN)CCC(=O)N[C@@H](C)CO
InChIInChI=1S/C12H26N2O2/c1-9(2)11(6-7-13)4-5-12(16)14-10(3)8-15/h9-11,15H,4-8,13H2,1-3H3,(H,14,16)/t10-,11?/m0/s1
InChIKeyXSJZSZRQGVWTBL-VUWPPUDQSA-N
MW230.35 g/mol
LogP0.88
Rot. Bonds8

About 4-(2-aminoethyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-methylhexanamide

4-(2-aminoethyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-methylhexanamide (PubChem CID 107219019) has the molecular formula C12H26N2O2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-methylhexanamide.

Molecular Properties

Compound Name4-(2-aminoethyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-methylhexanamide
PubChem CID107219019
Molecular FormulaC12H26N2O2
Molecular Weight230.35 g/mol
Exact Mass230.20
IUPAC Name4-(2-aminoethyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-methylhexanamide
SMILESCC(C)C(CCN)CCC(=O)N[C@@H](C)CO
InChIInChI=1S/C12H26N2O2/c1-9(2)11(6-7-13)4-5-12(16)14-10(3)8-15/h9-11,15H,4-8,13H2,1-3H3,(H,14,16)/t10-,11?/m0/s1
InChIKeyXSJZSZRQGVWTBL-VUWPPUDQSA-N
XLogP0.88
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]hexanoic acid
CID 82847041
3-amino-N-[(2R)-1-hydroxypropan-2-yl]propanamide
CID 93083457
4-(2-aminoethyl)-N-(3-hydroxy-2-methylpropyl)-5-methylhexanamide
CID 65035783
(2R)-2-[[4-(2-aminoethyl)-5-methylhexanoyl]amino]-4-methylpentanoic acid
CID 78992738
N-(4-aminobutan-2-yl)-4-methylpentanamide
CID 62092208
2-amino-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 93083458
4-(2-aminoethyl)-N-(4-hydroxybutan-2-yl)-5,5-dimethylhexanamide
CID 83177791
4-[[(2R)-1-hydroxypropan-2-yl]amino]-4-oxobutanoic acid
CID 107214433
4-(2-aminoethyl)-5-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]hexanamide
CID 106282651
2-[[[4-(2-aminoethyl)-5-methylhexanoyl]amino]methyl]pentanoic acid
CID 65224044
4-(2-aminoethyl)-N-(1-hydroxy-3-methylpentan-3-yl)-5-methylhexanamide
CID 106176028
4-amino-N-[(2S)-1-hydroxypropan-2-yl]-4-methylpentanamide
CID 107219055

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-methylhexanamide?
The IUPAC name of 4-(2-aminoethyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-methylhexanamide (CID 107219019) is 4-(2-aminoethyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-methylhexanamide.
What is the SMILES notation for 4-(2-aminoethyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-methylhexanamide?
The canonical SMILES for 4-(2-aminoethyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-methylhexanamide is CC(C)C(CCN)CCC(=O)N[C@@H](C)CO.
What is the InChIKey of 4-(2-aminoethyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-methylhexanamide?
The InChIKey is XSJZSZRQGVWTBL-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H26N2O2/c1-9(2)11(6-7-13)4-5-12(16)14-10(3)8-15/h9-11,15H,4-8,13H2,1-3H3,(H,14,16)/t10-,11?/m0/s1.
What are the key properties of 4-(2-aminoethyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-methylhexanamide?
4-(2-aminoethyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-methylhexanamide has a molecular weight of 230.35 g/mol, XLogP of 0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-N-[(2S)-1-hydroxypropan-2-yl]-5-methylhexanamide is sourced from PubChem (CID 107219019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).