(3R)-3-(aminomethyl)hexanoic acid;butanamide;ethane;propan-2-ylcyclohexane

C22H48N2O3 — CID 156791774

IUPAC(3R)-3-(aminomethyl)hexanoic acid;butanamide;ethane;propan-2-ylcyclohexane
SMILESCC.CC(C)C1CCCCC1.CCCC(N)=O.CCC[C@@H](CN)CC(=O)O
InChIInChI=1S/C9H18.C7H15NO2.C4H9NO.C2H6/c1-8(2)9-6-4-3-5-7-9;1-2-3-6(5-8)4-7(9)10;1-2-3-4(5)6;1-2/h8-9H,3-7H2,1-2H3;6H,2-5,8H2,1H3,(H,9,10);2-3H2,1H3,(H2,5,6);1-2H3/t;6-;;/m.1../s1
InChIKeyKRLNOEYZHBREDK-NAFLYESMSA-N
MW388.64 g/mol
LogP5.36
Rot. Bonds8

About (3R)-3-(aminomethyl)hexanoic acid;butanamide;ethane;propan-2-ylcyclohexane

(3R)-3-(aminomethyl)hexanoic acid;butanamide;ethane;propan-2-ylcyclohexane (PubChem CID 156791774) has the molecular formula C22H48N2O3 and a molecular weight of 388.64 g/mol. Its IUPAC name is (3R)-3-(aminomethyl)hexanoic acid;butanamide;ethane;propan-2-ylcyclohexane.

Molecular Properties

Compound Name(3R)-3-(aminomethyl)hexanoic acid;butanamide;ethane;propan-2-ylcyclohexane
PubChem CID156791774
Molecular FormulaC22H48N2O3
Molecular Weight388.64 g/mol
Exact Mass388.37
IUPAC Name(3R)-3-(aminomethyl)hexanoic acid;butanamide;ethane;propan-2-ylcyclohexane
SMILESCC.CC(C)C1CCCCC1.CCCC(N)=O.CCC[C@@H](CN)CC(=O)O
InChIInChI=1S/C9H18.C7H15NO2.C4H9NO.C2H6/c1-8(2)9-6-4-3-5-7-9;1-2-3-6(5-8)4-7(9)10;1-2-3-4(5)6;1-2/h8-9H,3-7H2,1-2H3;6H,2-5,8H2,1H3,(H,9,10);2-3H2,1H3,(H2,5,6);1-2H3/t;6-;;/m.1../s1
InChIKeyKRLNOEYZHBREDK-NAFLYESMSA-N
XLogP5.36
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylhexan-3-one;propan-2-ylcyclohexane
CID 166117967
(3S)-3-(aminomethyl)-6-cyclohexyl-5-methylhexanoic acid
CID 56994800
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
(3R)-4-amino-3-cyclohexylbutanoic acid
CID 8000611
(3S)-3-(aminomethyl)-5-cyclopropylhexanoic acid
CID 57287569
2-(aminomethyl)-N-[(1R)-1-cycloheptylethyl]pentanamide
CID 81393086
3-(aminomethyl)-N-(1-cyclohexylethyl)pentanamide
CID 81086978
2-(cyclopentylmethyl)pentan-1-amine
CID 62503490
4-amino-3-cyclopentylbutanoic acid
CID 10130168
(3S,6S)-3-amino-6-cyclohexylheptanoic acid
CID 68869022
4-(aminomethyl)-N-cyclohexylhexanamide
CID 112515401
3-cyclohexyl-3-[ethoxycarbonyl(propyl)amino]propanoic acid
CID 175070123

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(aminomethyl)hexanoic acid;butanamide;ethane;propan-2-ylcyclohexane?
The IUPAC name of (3R)-3-(aminomethyl)hexanoic acid;butanamide;ethane;propan-2-ylcyclohexane (CID 156791774) is (3R)-3-(aminomethyl)hexanoic acid;butanamide;ethane;propan-2-ylcyclohexane.
What is the SMILES notation for (3R)-3-(aminomethyl)hexanoic acid;butanamide;ethane;propan-2-ylcyclohexane?
The canonical SMILES for (3R)-3-(aminomethyl)hexanoic acid;butanamide;ethane;propan-2-ylcyclohexane is CC.CC(C)C1CCCCC1.CCCC(N)=O.CCC[C@@H](CN)CC(=O)O.
What is the InChIKey of (3R)-3-(aminomethyl)hexanoic acid;butanamide;ethane;propan-2-ylcyclohexane?
The InChIKey is KRLNOEYZHBREDK-NAFLYESMSA-N. The full InChI is InChI=1S/C9H18.C7H15NO2.C4H9NO.C2H6/c1-8(2)9-6-4-3-5-7-9;1-2-3-6(5-8)4-7(9)10;1-2-3-4(5)6;1-2/h8-9H,3-7H2,1-2H3;6H,2-5,8H2,1H3,(H,9,10);2-3H2,1H3,(H2,5,6);1-2H3/t;6-;;/m.1../s1.
What are the key properties of (3R)-3-(aminomethyl)hexanoic acid;butanamide;ethane;propan-2-ylcyclohexane?
(3R)-3-(aminomethyl)hexanoic acid;butanamide;ethane;propan-2-ylcyclohexane has a molecular weight of 388.64 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(aminomethyl)hexanoic acid;butanamide;ethane;propan-2-ylcyclohexane is sourced from PubChem (CID 156791774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).