(2S)-3-(3-methylbutylamino)-2-[(4-propan-2-ylcyclohexyl)amino]propan-1-ol

C17H36N2O — CID 177134832

IUPAC(2S)-3-(3-methylbutylamino)-2-[(4-propan-2-ylcyclohexyl)amino]propan-1-ol
SMILESCC(C)CCNC[C@@H](CO)NC1CCC(C(C)C)CC1
InChIInChI=1S/C17H36N2O/c1-13(2)9-10-18-11-17(12-20)19-16-7-5-15(6-8-16)14(3)4/h13-20H,5-12H2,1-4H3/t15?,16?,17-/m0/s1
InChIKeyWQJWACIYDCMXNU-JCYILVPMSA-N
MW284.49 g/mol
LogP2.79
Rot. Bonds9

About (2S)-3-(3-methylbutylamino)-2-[(4-propan-2-ylcyclohexyl)amino]propan-1-ol

(2S)-3-(3-methylbutylamino)-2-[(4-propan-2-ylcyclohexyl)amino]propan-1-ol (PubChem CID 177134832) has the molecular formula C17H36N2O and a molecular weight of 284.49 g/mol. Its IUPAC name is (2S)-3-(3-methylbutylamino)-2-[(4-propan-2-ylcyclohexyl)amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-3-(3-methylbutylamino)-2-[(4-propan-2-ylcyclohexyl)amino]propan-1-ol
PubChem CID177134832
Molecular FormulaC17H36N2O
Molecular Weight284.49 g/mol
Exact Mass284.28
IUPAC Name(2S)-3-(3-methylbutylamino)-2-[(4-propan-2-ylcyclohexyl)amino]propan-1-ol
SMILESCC(C)CCNC[C@@H](CO)NC1CCC(C(C)C)CC1
InChIInChI=1S/C17H36N2O/c1-13(2)9-10-18-11-17(12-20)19-16-7-5-15(6-8-16)14(3)4/h13-20H,5-12H2,1-4H3/t15?,16?,17-/m0/s1
InChIKeyWQJWACIYDCMXNU-JCYILVPMSA-N
XLogP2.79
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.49
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-methylbutylamino)-2-[(4-propan-2-ylcyclohexyl)amino]propan-1-ol?
The IUPAC name of (2S)-3-(3-methylbutylamino)-2-[(4-propan-2-ylcyclohexyl)amino]propan-1-ol (CID 177134832) is (2S)-3-(3-methylbutylamino)-2-[(4-propan-2-ylcyclohexyl)amino]propan-1-ol.
What is the SMILES notation for (2S)-3-(3-methylbutylamino)-2-[(4-propan-2-ylcyclohexyl)amino]propan-1-ol?
The canonical SMILES for (2S)-3-(3-methylbutylamino)-2-[(4-propan-2-ylcyclohexyl)amino]propan-1-ol is CC(C)CCNC[C@@H](CO)NC1CCC(C(C)C)CC1.
What is the InChIKey of (2S)-3-(3-methylbutylamino)-2-[(4-propan-2-ylcyclohexyl)amino]propan-1-ol?
The InChIKey is WQJWACIYDCMXNU-JCYILVPMSA-N. The full InChI is InChI=1S/C17H36N2O/c1-13(2)9-10-18-11-17(12-20)19-16-7-5-15(6-8-16)14(3)4/h13-20H,5-12H2,1-4H3/t15?,16?,17-/m0/s1.
What are the key properties of (2S)-3-(3-methylbutylamino)-2-[(4-propan-2-ylcyclohexyl)amino]propan-1-ol?
(2S)-3-(3-methylbutylamino)-2-[(4-propan-2-ylcyclohexyl)amino]propan-1-ol has a molecular weight of 284.49 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-methylbutylamino)-2-[(4-propan-2-ylcyclohexyl)amino]propan-1-ol is sourced from PubChem (CID 177134832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).