(2R)-2-[(Z)-3-amino-2-methylprop-1-enyl]-N-[(3S)-3-ethyl-6-(2-methylbutoxy)hexyl]cyclopropan-1-amine

C20H40N2O — CID 126694074

IUPAC(2R)-2-[(Z)-3-amino-2-methylprop-1-enyl]-N-[(3S)-3-ethyl-6-(2-methylbutoxy)hexyl]cyclopropan-1-amine
SMILESCCC(C)COCCC[C@H](CC)CCNC1C[C@@H]1/C=C(/C)CN
InChIInChI=1S/C20H40N2O/c1-5-16(3)15-23-11-7-8-18(6-2)9-10-22-20-13-19(20)12-17(4)14-21/h12,16,18-20,22H,5-11,13-15,21H2,1-4H3/b17-12-/t16?,18-,19-,20?/m0/s1
InChIKeyUWAPPUNGZCILOM-ZFFMHTKTSA-N
MW324.55 g/mol
LogP4.13
Rot. Bonds14

About (2R)-2-[(Z)-3-amino-2-methylprop-1-enyl]-N-[(3S)-3-ethyl-6-(2-methylbutoxy)hexyl]cyclopropan-1-amine

(2R)-2-[(Z)-3-amino-2-methylprop-1-enyl]-N-[(3S)-3-ethyl-6-(2-methylbutoxy)hexyl]cyclopropan-1-amine (PubChem CID 126694074) has the molecular formula C20H40N2O and a molecular weight of 324.55 g/mol. Its IUPAC name is (2R)-2-[(Z)-3-amino-2-methylprop-1-enyl]-N-[(3S)-3-ethyl-6-(2-methylbutoxy)hexyl]cyclopropan-1-amine.

Molecular Properties

Compound Name(2R)-2-[(Z)-3-amino-2-methylprop-1-enyl]-N-[(3S)-3-ethyl-6-(2-methylbutoxy)hexyl]cyclopropan-1-amine
PubChem CID126694074
Molecular FormulaC20H40N2O
Molecular Weight324.55 g/mol
Exact Mass324.31
IUPAC Name(2R)-2-[(Z)-3-amino-2-methylprop-1-enyl]-N-[(3S)-3-ethyl-6-(2-methylbutoxy)hexyl]cyclopropan-1-amine
SMILESCCC(C)COCCC[C@H](CC)CCNC1C[C@@H]1/C=C(/C)CN
InChIInChI=1S/C20H40N2O/c1-5-16(3)15-23-11-7-8-18(6-2)9-10-22-20-13-19(20)12-17(4)14-21/h12,16,18-20,22H,5-11,13-15,21H2,1-4H3/b17-12-/t16?,18-,19-,20?/m0/s1
InChIKeyUWAPPUNGZCILOM-ZFFMHTKTSA-N
XLogP4.13
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.55
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(Z)-3-amino-2-methylprop-1-enyl]-N-[(3S)-3-ethyl-6-(2-methylbutoxy)hexyl]cyclopropan-1-amine?
The IUPAC name of (2R)-2-[(Z)-3-amino-2-methylprop-1-enyl]-N-[(3S)-3-ethyl-6-(2-methylbutoxy)hexyl]cyclopropan-1-amine (CID 126694074) is (2R)-2-[(Z)-3-amino-2-methylprop-1-enyl]-N-[(3S)-3-ethyl-6-(2-methylbutoxy)hexyl]cyclopropan-1-amine.
What is the SMILES notation for (2R)-2-[(Z)-3-amino-2-methylprop-1-enyl]-N-[(3S)-3-ethyl-6-(2-methylbutoxy)hexyl]cyclopropan-1-amine?
The canonical SMILES for (2R)-2-[(Z)-3-amino-2-methylprop-1-enyl]-N-[(3S)-3-ethyl-6-(2-methylbutoxy)hexyl]cyclopropan-1-amine is CCC(C)COCCC[C@H](CC)CCNC1C[C@@H]1/C=C(/C)CN.
What is the InChIKey of (2R)-2-[(Z)-3-amino-2-methylprop-1-enyl]-N-[(3S)-3-ethyl-6-(2-methylbutoxy)hexyl]cyclopropan-1-amine?
The InChIKey is UWAPPUNGZCILOM-ZFFMHTKTSA-N. The full InChI is InChI=1S/C20H40N2O/c1-5-16(3)15-23-11-7-8-18(6-2)9-10-22-20-13-19(20)12-17(4)14-21/h12,16,18-20,22H,5-11,13-15,21H2,1-4H3/b17-12-/t16?,18-,19-,20?/m0/s1.
What are the key properties of (2R)-2-[(Z)-3-amino-2-methylprop-1-enyl]-N-[(3S)-3-ethyl-6-(2-methylbutoxy)hexyl]cyclopropan-1-amine?
(2R)-2-[(Z)-3-amino-2-methylprop-1-enyl]-N-[(3S)-3-ethyl-6-(2-methylbutoxy)hexyl]cyclopropan-1-amine has a molecular weight of 324.55 g/mol, XLogP of 4.13, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(Z)-3-amino-2-methylprop-1-enyl]-N-[(3S)-3-ethyl-6-(2-methylbutoxy)hexyl]cyclopropan-1-amine is sourced from PubChem (CID 126694074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).