(1S,2S)-2-amino-1-[1-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-ol

C13H28N2O — CID 70053685

IUPAC(1S,2S)-2-amino-1-[1-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-ol
SMILESCC(C)NCC1([C@H](O)[C@H](C)N)CCCCC1
InChIInChI=1S/C13H28N2O/c1-10(2)15-9-13(12(16)11(3)14)7-5-4-6-8-13/h10-12,15-16H,4-9,14H2,1-3H3/t11-,12+/m0/s1
InChIKeyBUMYEDSZKRJMTQ-NWDGAFQWSA-N
MW228.38 g/mol
LogP1.64
Rot. Bonds5

About (1S,2S)-2-amino-1-[1-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-ol

(1S,2S)-2-amino-1-[1-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-ol (PubChem CID 70053685) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is (1S,2S)-2-amino-1-[1-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-amino-1-[1-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-ol
PubChem CID70053685
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name(1S,2S)-2-amino-1-[1-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-ol
SMILESCC(C)NCC1([C@H](O)[C@H](C)N)CCCCC1
InChIInChI=1S/C13H28N2O/c1-10(2)15-9-13(12(16)11(3)14)7-5-4-6-8-13/h10-12,15-16H,4-9,14H2,1-3H3/t11-,12+/m0/s1
InChIKeyBUMYEDSZKRJMTQ-NWDGAFQWSA-N
XLogP1.64
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-amino-1-[1-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-ol?
The IUPAC name of (1S,2S)-2-amino-1-[1-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-ol (CID 70053685) is (1S,2S)-2-amino-1-[1-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-ol.
What is the SMILES notation for (1S,2S)-2-amino-1-[1-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-ol?
The canonical SMILES for (1S,2S)-2-amino-1-[1-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-ol is CC(C)NCC1([C@H](O)[C@H](C)N)CCCCC1.
What is the InChIKey of (1S,2S)-2-amino-1-[1-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-ol?
The InChIKey is BUMYEDSZKRJMTQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H28N2O/c1-10(2)15-9-13(12(16)11(3)14)7-5-4-6-8-13/h10-12,15-16H,4-9,14H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (1S,2S)-2-amino-1-[1-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-ol?
(1S,2S)-2-amino-1-[1-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-ol has a molecular weight of 228.38 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-amino-1-[1-[(propan-2-ylamino)methyl]cyclohexyl]propan-1-ol is sourced from PubChem (CID 70053685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).