4-[(3-methoxybutan-2-ylamino)methyl]heptan-4-ol

C13H29NO2 — CID 115722247

IUPAC4-[(3-methoxybutan-2-ylamino)methyl]heptan-4-ol
SMILESCCCC(O)(CCC)CNC(C)C(C)OC
InChIInChI=1S/C13H29NO2/c1-6-8-13(15,9-7-2)10-14-11(3)12(4)16-5/h11-12,14-15H,6-10H2,1-5H3
InChIKeyKQWGJCCIRMKIAX-UHFFFAOYSA-N
MW231.38 g/mol
LogP2.33
Rot. Bonds9

About 4-[(3-methoxybutan-2-ylamino)methyl]heptan-4-ol

4-[(3-methoxybutan-2-ylamino)methyl]heptan-4-ol (PubChem CID 115722247) has the molecular formula C13H29NO2 and a molecular weight of 231.38 g/mol. Its IUPAC name is 4-[(3-methoxybutan-2-ylamino)methyl]heptan-4-ol.

Molecular Properties

Compound Name4-[(3-methoxybutan-2-ylamino)methyl]heptan-4-ol
PubChem CID115722247
Molecular FormulaC13H29NO2
Molecular Weight231.38 g/mol
Exact Mass231.22
IUPAC Name4-[(3-methoxybutan-2-ylamino)methyl]heptan-4-ol
SMILESCCCC(O)(CCC)CNC(C)C(C)OC
InChIInChI=1S/C13H29NO2/c1-6-8-13(15,9-7-2)10-14-11(3)12(4)16-5/h11-12,14-15H,6-10H2,1-5H3
InChIKeyKQWGJCCIRMKIAX-UHFFFAOYSA-N
XLogP2.33
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(3-methoxybutan-2-ylamino)methyl]heptan-4-ol 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-(3-methoxybutan-2-ylamino)-2-methylpropan-2-ol
CID 115718655
N-ethyl-3-(3-methoxybutan-2-ylamino)-2,2-dimethylpropanamide
CID 115922435
N-(3-methoxybutan-2-yl)pentan-1-amine
CID 115705771
1-(3-methoxybutan-2-ylamino)pentan-2-ol
CID 115719384
(2R,3S)-3-methoxy-N-(2-methylpropyl)butan-2-amine
CID 166556352
N-(2-hydroxy-2-propylpentyl)-2-methylpropanamide
CID 111444753
4-(propylaminomethyl)heptan-4-ol
CID 62774310
3-[(pentan-3-ylamino)methyl]pentan-3-ol
CID 65105308
N-butan-2-yl-3-methoxybutan-2-amine
CID 115705720
1-[(3-methoxybutan-2-ylamino)methyl]cyclobutan-1-ol
CID 115718567
N-(2-butoxyethyl)-3-methoxybutan-2-amine
CID 115714563
N-(3-methoxybutan-2-yl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904336

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxybutan-2-ylamino)methyl]heptan-4-ol?
The IUPAC name of 4-[(3-methoxybutan-2-ylamino)methyl]heptan-4-ol (CID 115722247) is 4-[(3-methoxybutan-2-ylamino)methyl]heptan-4-ol.
What is the SMILES notation for 4-[(3-methoxybutan-2-ylamino)methyl]heptan-4-ol?
The canonical SMILES for 4-[(3-methoxybutan-2-ylamino)methyl]heptan-4-ol is CCCC(O)(CCC)CNC(C)C(C)OC.
What is the InChIKey of 4-[(3-methoxybutan-2-ylamino)methyl]heptan-4-ol?
The InChIKey is KQWGJCCIRMKIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO2/c1-6-8-13(15,9-7-2)10-14-11(3)12(4)16-5/h11-12,14-15H,6-10H2,1-5H3.
What are the key properties of 4-[(3-methoxybutan-2-ylamino)methyl]heptan-4-ol?
4-[(3-methoxybutan-2-ylamino)methyl]heptan-4-ol has a molecular weight of 231.38 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxybutan-2-ylamino)methyl]heptan-4-ol is sourced from PubChem (CID 115722247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).