4-(1-hydroxybutylamino)-4-methylheptane-3,5-diol

C12H27NO3 — CID 87769909

IUPAC4-(1-hydroxybutylamino)-4-methylheptane-3,5-diol
SMILESCCCC(O)NC(C)(C(O)CC)C(O)CC
InChIInChI=1S/C12H27NO3/c1-5-8-11(16)13-12(4,9(14)6-2)10(15)7-3/h9-11,13-16H,5-8H2,1-4H3
InChIKeyWCWMVFYXNFTONJ-UHFFFAOYSA-N
MW233.35 g/mol
LogP1.00
Rot. Bonds8

About 4-(1-hydroxybutylamino)-4-methylheptane-3,5-diol

4-(1-hydroxybutylamino)-4-methylheptane-3,5-diol (PubChem CID 87769909) has the molecular formula C12H27NO3 and a molecular weight of 233.35 g/mol. Its IUPAC name is 4-(1-hydroxybutylamino)-4-methylheptane-3,5-diol.

Molecular Properties

Compound Name4-(1-hydroxybutylamino)-4-methylheptane-3,5-diol
PubChem CID87769909
Molecular FormulaC12H27NO3
Molecular Weight233.35 g/mol
Exact Mass233.20
IUPAC Name4-(1-hydroxybutylamino)-4-methylheptane-3,5-diol
SMILESCCCC(O)NC(C)(C(O)CC)C(O)CC
InChIInChI=1S/C12H27NO3/c1-5-8-11(16)13-12(4,9(14)6-2)10(15)7-3/h9-11,13-16H,5-8H2,1-4H3
InChIKeyWCWMVFYXNFTONJ-UHFFFAOYSA-N
XLogP1.00
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1-hydroxybutylamino)-4-methylheptane-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4,4-trimethylpentan-2-ylamino)butan-1-ol
CID 154119880
(3R)-2,2-dimethylhexan-3-ol
CID 7004855
4,4-diethyloctane-3,5-diol
CID 67160941
(3R)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380206
(3S)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380205
2-chloro-2-methylhexan-3-ol
CID 130124789
3-methyl-3-(4-methylheptan-3-ylamino)butan-2-ol
CID 115922962
(3-hydroxy-2-methylhexan-2-yl)phosphonic acid
CID 174829705
(2R)-3-(1-hydroxybutylamino)propane-1,2-diol
CID 156656657
(2S)-2-amino-3-hydroxy-2-methylhexanoic acid
CID 45086731
2-hydroxy-3-(1-hydroxybutylamino)propane-1-sulfonic acid
CID 88585219
2-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]pentanoic acid
CID 83041307

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxybutylamino)-4-methylheptane-3,5-diol?
The IUPAC name of 4-(1-hydroxybutylamino)-4-methylheptane-3,5-diol (CID 87769909) is 4-(1-hydroxybutylamino)-4-methylheptane-3,5-diol.
What is the SMILES notation for 4-(1-hydroxybutylamino)-4-methylheptane-3,5-diol?
The canonical SMILES for 4-(1-hydroxybutylamino)-4-methylheptane-3,5-diol is CCCC(O)NC(C)(C(O)CC)C(O)CC.
What is the InChIKey of 4-(1-hydroxybutylamino)-4-methylheptane-3,5-diol?
The InChIKey is WCWMVFYXNFTONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO3/c1-5-8-11(16)13-12(4,9(14)6-2)10(15)7-3/h9-11,13-16H,5-8H2,1-4H3.
What are the key properties of 4-(1-hydroxybutylamino)-4-methylheptane-3,5-diol?
4-(1-hydroxybutylamino)-4-methylheptane-3,5-diol has a molecular weight of 233.35 g/mol, XLogP of 1.00, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxybutylamino)-4-methylheptane-3,5-diol is sourced from PubChem (CID 87769909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).