amino-[4-(1-aminoethyl)cyclohex-3-en-1-yl]methanol

C9H18N2O — CID 122691909

IUPACamino-[4-(1-aminoethyl)cyclohex-3-en-1-yl]methanol
SMILESCC(N)C1=CCC(C(N)O)CC1
InChIInChI=1S/C9H18N2O/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2,6,8-9,12H,3-5,10-11H2,1H3
InChIKeyBRTYFMUPWOBIJT-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.34
Rot. Bonds2

About amino-[4-(1-aminoethyl)cyclohex-3-en-1-yl]methanol

amino-[4-(1-aminoethyl)cyclohex-3-en-1-yl]methanol (PubChem CID 122691909) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is amino-[4-(1-aminoethyl)cyclohex-3-en-1-yl]methanol.

Molecular Properties

Compound Nameamino-[4-(1-aminoethyl)cyclohex-3-en-1-yl]methanol
PubChem CID122691909
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Nameamino-[4-(1-aminoethyl)cyclohex-3-en-1-yl]methanol
SMILESCC(N)C1=CCC(C(N)O)CC1
InChIInChI=1S/C9H18N2O/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2,6,8-9,12H,3-5,10-11H2,1H3
InChIKeyBRTYFMUPWOBIJT-UHFFFAOYSA-N
XLogP0.34
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-[4-(1-aminoethyl)cyclohex-3-en-1-yl]methanol?
The IUPAC name of amino-[4-(1-aminoethyl)cyclohex-3-en-1-yl]methanol (CID 122691909) is amino-[4-(1-aminoethyl)cyclohex-3-en-1-yl]methanol.
What is the SMILES notation for amino-[4-(1-aminoethyl)cyclohex-3-en-1-yl]methanol?
The canonical SMILES for amino-[4-(1-aminoethyl)cyclohex-3-en-1-yl]methanol is CC(N)C1=CCC(C(N)O)CC1.
What is the InChIKey of amino-[4-(1-aminoethyl)cyclohex-3-en-1-yl]methanol?
The InChIKey is BRTYFMUPWOBIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2,6,8-9,12H,3-5,10-11H2,1H3.
What are the key properties of amino-[4-(1-aminoethyl)cyclohex-3-en-1-yl]methanol?
amino-[4-(1-aminoethyl)cyclohex-3-en-1-yl]methanol has a molecular weight of 170.26 g/mol, XLogP of 0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[4-(1-aminoethyl)cyclohex-3-en-1-yl]methanol is sourced from PubChem (CID 122691909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).