2-(1,2-diaminocyclohexyl)acetic acid;hydrate

C8H18N2O3 — CID 70410023

IUPAC2-(1,2-diaminocyclohexyl)acetic acid;hydrate
SMILESNC1CCCCC1(N)CC(=O)O.O
InChIInChI=1S/C8H16N2O2.H2O/c9-6-3-1-2-4-8(6,10)5-7(11)12;/h6H,1-5,9-10H2,(H,11,12);1H2
InChIKeyNGTVXWSNZVGYIV-UHFFFAOYSA-N
MW190.24 g/mol
LogP-0.76
Rot. Bonds2

About 2-(1,2-diaminocyclohexyl)acetic acid;hydrate

2-(1,2-diaminocyclohexyl)acetic acid;hydrate (PubChem CID 70410023) has the molecular formula C8H18N2O3 and a molecular weight of 190.24 g/mol. Its IUPAC name is 2-(1,2-diaminocyclohexyl)acetic acid;hydrate.

Molecular Properties

Compound Name2-(1,2-diaminocyclohexyl)acetic acid;hydrate
PubChem CID70410023
Molecular FormulaC8H18N2O3
Molecular Weight190.24 g/mol
Exact Mass190.13
IUPAC Name2-(1,2-diaminocyclohexyl)acetic acid;hydrate
SMILESNC1CCCCC1(N)CC(=O)O.O
InChIInChI=1S/C8H16N2O2.H2O/c9-6-3-1-2-4-8(6,10)5-7(11)12;/h6H,1-5,9-10H2,(H,11,12);1H2
InChIKeyNGTVXWSNZVGYIV-UHFFFAOYSA-N
XLogP-0.76
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-amino-2-tert-butylcyclohexyl)acetic acid
CID 64663875
1-ethylcyclohexane-1,2-diamine
CID 67021542
2-(2-amino-2-bicyclo[4.1.0]heptanyl)acetic acid
CID 130526238
1-prop-2-enylcyclohexane-1,2-diamine
CID 68617313
2-(1,2-diaminocyclohexyl)butanedioic acid;platinum
CID 174369189
2-[(1R)-1-amino-2-methylcyclopropyl]acetic acid
CID 171036084
1-butylcyclohexane-1,2-diamine;dihydrochloride
CID 174736992
2-[(1R,5R)-6-amino-6-bicyclo[3.2.0]heptanyl]acetic acid
CID 178190998
2-[(1S)-1-amino-2-ethylcyclopropyl]acetic acid
CID 55288762
2-[11-(aminomethyl)-11-bicyclo[4.4.1]undecanyl]acetic acid
CID 19361927
(2S)-2-amino-1-methylcyclohexane-1-carboxylic acid
CID 67285208
2-[1-(1-aminopropyl)-2-ethylcyclohexyl]acetic acid
CID 66097102

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diaminocyclohexyl)acetic acid;hydrate?
The IUPAC name of 2-(1,2-diaminocyclohexyl)acetic acid;hydrate (CID 70410023) is 2-(1,2-diaminocyclohexyl)acetic acid;hydrate.
What is the SMILES notation for 2-(1,2-diaminocyclohexyl)acetic acid;hydrate?
The canonical SMILES for 2-(1,2-diaminocyclohexyl)acetic acid;hydrate is NC1CCCCC1(N)CC(=O)O.O.
What is the InChIKey of 2-(1,2-diaminocyclohexyl)acetic acid;hydrate?
The InChIKey is NGTVXWSNZVGYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2.H2O/c9-6-3-1-2-4-8(6,10)5-7(11)12;/h6H,1-5,9-10H2,(H,11,12);1H2.
What are the key properties of 2-(1,2-diaminocyclohexyl)acetic acid;hydrate?
2-(1,2-diaminocyclohexyl)acetic acid;hydrate has a molecular weight of 190.24 g/mol, XLogP of -0.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diaminocyclohexyl)acetic acid;hydrate is sourced from PubChem (CID 70410023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).