4-(aminomethyl)hexane-3,3-diol

C7H17NO2 — CID 175462556

IUPAC4-(aminomethyl)hexane-3,3-diol
SMILESCCC(CN)C(O)(O)CC
InChIInChI=1S/C7H17NO2/c1-3-6(5-8)7(9,10)4-2/h6,9-10H,3-5,8H2,1-2H3
InChIKeyMQTKUWCDNPNZOF-UHFFFAOYSA-N
MW147.22 g/mol
LogP0.06
Rot. Bonds4

About 4-(aminomethyl)hexane-3,3-diol

4-(aminomethyl)hexane-3,3-diol (PubChem CID 175462556) has the molecular formula C7H17NO2 and a molecular weight of 147.22 g/mol. Its IUPAC name is 4-(aminomethyl)hexane-3,3-diol.

Molecular Properties

Compound Name4-(aminomethyl)hexane-3,3-diol
PubChem CID175462556
Molecular FormulaC7H17NO2
Molecular Weight147.22 g/mol
Exact Mass147.13
IUPAC Name4-(aminomethyl)hexane-3,3-diol
SMILESCCC(CN)C(O)(O)CC
InChIInChI=1S/C7H17NO2/c1-3-6(5-8)7(9,10)4-2/h6,9-10H,3-5,8H2,1-2H3
InChIKeyMQTKUWCDNPNZOF-UHFFFAOYSA-N
XLogP0.06
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-3-ethyl-2-methylhexan-3-ol
CID 79134647
3-(aminomethyl)-4,5-dimethylheptan-4-ol
CID 79134739
4-(aminomethyl)-3-ethylhexane-3-thiol
CID 174325507
4-ethylundecane-3,3-diol
CID 156789030
2-(trifluoromethyl)butan-1-amine
CID 10351789
4-(aminomethyl)-3-ethylheptan-3-ol
CID 79416340
N-[4-(aminomethyl)-3-methylhexan-3-yl]prop-2-enamide
CID 88844465
2-methylpentane-3,3-diol
CID 87103548
4-(aminomethyl)-3-(2-fluorophenyl)hexan-3-ol
CID 112680356
3-(aminomethyl)-2-(4-ethylphenyl)pentan-2-ol
CID 79135658
2,2-diamino-4-ethyl-3-methylhexan-3-ol
CID 154164458
5-(aminomethyl)-4,4-dimethylheptanoic acid
CID 87933136

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)hexane-3,3-diol?
The IUPAC name of 4-(aminomethyl)hexane-3,3-diol (CID 175462556) is 4-(aminomethyl)hexane-3,3-diol.
What is the SMILES notation for 4-(aminomethyl)hexane-3,3-diol?
The canonical SMILES for 4-(aminomethyl)hexane-3,3-diol is CCC(CN)C(O)(O)CC.
What is the InChIKey of 4-(aminomethyl)hexane-3,3-diol?
The InChIKey is MQTKUWCDNPNZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO2/c1-3-6(5-8)7(9,10)4-2/h6,9-10H,3-5,8H2,1-2H3.
What are the key properties of 4-(aminomethyl)hexane-3,3-diol?
4-(aminomethyl)hexane-3,3-diol has a molecular weight of 147.22 g/mol, XLogP of 0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)hexane-3,3-diol is sourced from PubChem (CID 175462556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).