1-[[(1S)-5-amino-1,3,3-trimethylcyclohexyl]methylamino]-3-methoxypropan-2-ol

C14H30N2O2 — CID 71176469

IUPAC1-[[(1S)-5-amino-1,3,3-trimethylcyclohexyl]methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CNC[C@]1(C)CC(N)CC(C)(C)C1
InChIInChI=1S/C14H30N2O2/c1-13(2)5-11(15)6-14(3,9-13)10-16-7-12(17)8-18-4/h11-12,16-17H,5-10,15H2,1-4H3/t11?,12?,14-/m1/s1
InChIKeySKVSIXOSVJMIOS-ORHYLEIMSA-N
MW258.41 g/mol
LogP1.13
Rot. Bonds6

About 1-[[(1S)-5-amino-1,3,3-trimethylcyclohexyl]methylamino]-3-methoxypropan-2-ol

1-[[(1S)-5-amino-1,3,3-trimethylcyclohexyl]methylamino]-3-methoxypropan-2-ol (PubChem CID 71176469) has the molecular formula C14H30N2O2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 1-[[(1S)-5-amino-1,3,3-trimethylcyclohexyl]methylamino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[[(1S)-5-amino-1,3,3-trimethylcyclohexyl]methylamino]-3-methoxypropan-2-ol
PubChem CID71176469
Molecular FormulaC14H30N2O2
Molecular Weight258.41 g/mol
Exact Mass258.23
IUPAC Name1-[[(1S)-5-amino-1,3,3-trimethylcyclohexyl]methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CNC[C@]1(C)CC(N)CC(C)(C)C1
InChIInChI=1S/C14H30N2O2/c1-13(2)5-11(15)6-14(3,9-13)10-16-7-12(17)8-18-4/h11-12,16-17H,5-10,15H2,1-4H3/t11?,12?,14-/m1/s1
InChIKeySKVSIXOSVJMIOS-ORHYLEIMSA-N
XLogP1.13
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-5-amino-1,3,3-trimethylcyclohexyl]methylamino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[[(1S)-5-amino-1,3,3-trimethylcyclohexyl]methylamino]-3-methoxypropan-2-ol (CID 71176469) is 1-[[(1S)-5-amino-1,3,3-trimethylcyclohexyl]methylamino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[[(1S)-5-amino-1,3,3-trimethylcyclohexyl]methylamino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[[(1S)-5-amino-1,3,3-trimethylcyclohexyl]methylamino]-3-methoxypropan-2-ol is COCC(O)CNC[C@]1(C)CC(N)CC(C)(C)C1.
What is the InChIKey of 1-[[(1S)-5-amino-1,3,3-trimethylcyclohexyl]methylamino]-3-methoxypropan-2-ol?
The InChIKey is SKVSIXOSVJMIOS-ORHYLEIMSA-N. The full InChI is InChI=1S/C14H30N2O2/c1-13(2)5-11(15)6-14(3,9-13)10-16-7-12(17)8-18-4/h11-12,16-17H,5-10,15H2,1-4H3/t11?,12?,14-/m1/s1.
What are the key properties of 1-[[(1S)-5-amino-1,3,3-trimethylcyclohexyl]methylamino]-3-methoxypropan-2-ol?
1-[[(1S)-5-amino-1,3,3-trimethylcyclohexyl]methylamino]-3-methoxypropan-2-ol has a molecular weight of 258.41 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-5-amino-1,3,3-trimethylcyclohexyl]methylamino]-3-methoxypropan-2-ol is sourced from PubChem (CID 71176469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).