1-(propan-2-ylamino)heptane-3,5-diol

C10H23NO2 — CID 171508088

IUPAC1-(propan-2-ylamino)heptane-3,5-diol
SMILESCCC(O)CC(O)CCNC(C)C
InChIInChI=1S/C10H23NO2/c1-4-9(12)7-10(13)5-6-11-8(2)3/h8-13H,4-7H2,1-3H3
InChIKeyTYLLLDVQGRFICN-UHFFFAOYSA-N
MW189.30 g/mol
LogP0.90
Rot. Bonds7

About 1-(propan-2-ylamino)heptane-3,5-diol

1-(propan-2-ylamino)heptane-3,5-diol (PubChem CID 171508088) has the molecular formula C10H23NO2 and a molecular weight of 189.30 g/mol. Its IUPAC name is 1-(propan-2-ylamino)heptane-3,5-diol.

Molecular Properties

Compound Name1-(propan-2-ylamino)heptane-3,5-diol
PubChem CID171508088
Molecular FormulaC10H23NO2
Molecular Weight189.30 g/mol
Exact Mass189.17
IUPAC Name1-(propan-2-ylamino)heptane-3,5-diol
SMILESCCC(O)CC(O)CCNC(C)C
InChIInChI=1S/C10H23NO2/c1-4-9(12)7-10(13)5-6-11-8(2)3/h8-13H,4-7H2,1-3H3
InChIKeyTYLLLDVQGRFICN-UHFFFAOYSA-N
XLogP0.90
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(propan-2-ylamino)heptane-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

(3S,5R,8R,10S)-dodecane-3,5,8,10-tetrol
CID 59068921
(3R,5R)-heptane-3,5-diol
CID 12641368
octane-3,5-diol;scandium
CID 164810284
3,5-dimethyl-N-propan-2-ylheptan-1-amine
CID 81018940
5-(ethylamino)hexan-3-ol
CID 140740980
nonane-3,5-diol;scandium
CID 164810293
3,5-dimethyl-N-propan-2-yloctan-1-amine
CID 81018582
1-[1-(2-methylpropylsulfanyl)propan-2-ylamino]pentan-3-ol
CID 115729242
1-(1-aminoethylamino)heptan-3-ol
CID 140711630
1-[[(2R)-2-hydroxypropyl]amino]pentan-3-ol
CID 106932604
4,6-dihydroxyoctanoic acid
CID 137380619
5-methyloctan-3-ol
CID 19931017

Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)heptane-3,5-diol?
The IUPAC name of 1-(propan-2-ylamino)heptane-3,5-diol (CID 171508088) is 1-(propan-2-ylamino)heptane-3,5-diol.
What is the SMILES notation for 1-(propan-2-ylamino)heptane-3,5-diol?
The canonical SMILES for 1-(propan-2-ylamino)heptane-3,5-diol is CCC(O)CC(O)CCNC(C)C.
What is the InChIKey of 1-(propan-2-ylamino)heptane-3,5-diol?
The InChIKey is TYLLLDVQGRFICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO2/c1-4-9(12)7-10(13)5-6-11-8(2)3/h8-13H,4-7H2,1-3H3.
What are the key properties of 1-(propan-2-ylamino)heptane-3,5-diol?
1-(propan-2-ylamino)heptane-3,5-diol has a molecular weight of 189.30 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)heptane-3,5-diol is sourced from PubChem (CID 171508088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).