3-(aminomethyl)-3-propylhexanoic acid

C10H21NO2 — CID 66096632

IUPAC3-(aminomethyl)-3-propylhexanoic acid
SMILESCCCC(CN)(CCC)CC(=O)O
InChIInChI=1S/C10H21NO2/c1-3-5-10(8-11,6-4-2)7-9(12)13/h3-8,11H2,1-2H3,(H,12,13)
InChIKeyCDZSUGKARMPQQY-UHFFFAOYSA-N
MW187.28 g/mol
LogP2.01
Rot. Bonds7

About 3-(aminomethyl)-3-propylhexanoic acid

3-(aminomethyl)-3-propylhexanoic acid (PubChem CID 66096632) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 3-(aminomethyl)-3-propylhexanoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-3-propylhexanoic acid
PubChem CID66096632
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name3-(aminomethyl)-3-propylhexanoic acid
SMILESCCCC(CN)(CCC)CC(=O)O
InChIInChI=1S/C10H21NO2/c1-3-5-10(8-11,6-4-2)7-9(12)13/h3-8,11H2,1-2H3,(H,12,13)
InChIKeyCDZSUGKARMPQQY-UHFFFAOYSA-N
XLogP2.01
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-3-propylhexanoic acid
CID 174620976
3-amino-3-propylhexanoic acid
CID 64665150
3-(aminomethyl)-3-propylhexan-1-ol
CID 66092129
(3S)-3-(aminomethyl)-3-methylheptanoic acid
CID 102044731
3,3-di(tridecyl)pentanedioic acid
CID 141126442
4-amino-3,3-dimethylbutanoic acid
CID 910834
4,4-diethylheptanoic acid
CID 155796447
4-(2-aminoethyl)-4-propyloctanoic acid
CID 146342716
3,3-bis(hydroxymethyl)pentanoic acid
CID 123622659
3-ethyl-3-(hydroxymethyl)pentanoic acid
CID 18509345
(3R)-3-(aminomethyl)-3-[(1R)-3-methylcyclopentyl]hexanoic acid
CID 174022073
3-amino-3-methylheptanoic acid
CID 53262232

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3-propylhexanoic acid?
The IUPAC name of 3-(aminomethyl)-3-propylhexanoic acid (CID 66096632) is 3-(aminomethyl)-3-propylhexanoic acid.
What is the SMILES notation for 3-(aminomethyl)-3-propylhexanoic acid?
The canonical SMILES for 3-(aminomethyl)-3-propylhexanoic acid is CCCC(CN)(CCC)CC(=O)O.
What is the InChIKey of 3-(aminomethyl)-3-propylhexanoic acid?
The InChIKey is CDZSUGKARMPQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-3-5-10(8-11,6-4-2)7-9(12)13/h3-8,11H2,1-2H3,(H,12,13).
What are the key properties of 3-(aminomethyl)-3-propylhexanoic acid?
3-(aminomethyl)-3-propylhexanoic acid has a molecular weight of 187.28 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3-propylhexanoic acid is sourced from PubChem (CID 66096632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).