2-(3,4-diaminocyclohexyl)acetic acid

C8H16N2O2 — CID 77276745

IUPAC2-(3,4-diaminocyclohexyl)acetic acid
SMILESNC1CCC(CC(=O)O)CC1N
InChIInChI=1S/C8H16N2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h5-7H,1-4,9-10H2,(H,11,12)
InChIKeyVBVXNHQRNXIQFI-UHFFFAOYSA-N
MW172.23 g/mol
LogP-0.08
Rot. Bonds2

About 2-(3,4-diaminocyclohexyl)acetic acid

2-(3,4-diaminocyclohexyl)acetic acid (PubChem CID 77276745) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-(3,4-diaminocyclohexyl)acetic acid.

Molecular Properties

Compound Name2-(3,4-diaminocyclohexyl)acetic acid
PubChem CID77276745
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name2-(3,4-diaminocyclohexyl)acetic acid
SMILESNC1CCC(CC(=O)O)CC1N
InChIInChI=1S/C8H16N2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h5-7H,1-4,9-10H2,(H,11,12)
InChIKeyVBVXNHQRNXIQFI-UHFFFAOYSA-N
XLogP-0.08
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R,3R)-3-aminocyclopentyl]acetic acid;hydrochloride
CID 170154863
(1S)-3-(carboxymethyl)cyclopentane-1-carboxylic acid
CID 146210075
2-[(3R)-3-[4-(4-aminocyclohexyl)cyclohexyl]cyclopentyl]acetic acid
CID 134308641
2-[3-(hydroxymethyl)cyclopentyl]acetic acid
CID 105430907
2-[(1S,3R)-3-fluorocyclopentyl]acetic acid
CID 105428900
2-[(1R,3R)-3-fluorocyclopentyl]acetic acid
CID 135389382
2-[(1R,3S,4R)-4-amino-3-(4-fluorophenyl)cyclohexyl]acetic acid
CID 123536470
2-[(1R,3S,4R)-4-amino-3-(4-chlorophenyl)cyclohexyl]acetic acid
CID 123983611
2-[(2S,4S)-2-aminooxan-4-yl]acetic acid
CID 129391535
2-[(1R,2R)-2-aminocyclopropyl]acetic acid;hydrochloride
CID 71769500
cis-(1S,2R)-4-(aminomethyl)cyclohexane-1,2-diamine
CID 58874381
2-[(1S,2S)-2-aminocyclopropyl]acetic acid;hydrochloride
CID 71769504

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diaminocyclohexyl)acetic acid?
The IUPAC name of 2-(3,4-diaminocyclohexyl)acetic acid (CID 77276745) is 2-(3,4-diaminocyclohexyl)acetic acid.
What is the SMILES notation for 2-(3,4-diaminocyclohexyl)acetic acid?
The canonical SMILES for 2-(3,4-diaminocyclohexyl)acetic acid is NC1CCC(CC(=O)O)CC1N.
What is the InChIKey of 2-(3,4-diaminocyclohexyl)acetic acid?
The InChIKey is VBVXNHQRNXIQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h5-7H,1-4,9-10H2,(H,11,12).
What are the key properties of 2-(3,4-diaminocyclohexyl)acetic acid?
2-(3,4-diaminocyclohexyl)acetic acid has a molecular weight of 172.23 g/mol, XLogP of -0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diaminocyclohexyl)acetic acid is sourced from PubChem (CID 77276745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).