N-ethyl-N'-[[(1S,2R)-2-[4-(ethylamino)butylamino]cyclopropyl]methyl]butane-1,4-diamine

C16H36N4 — CID 45266925

IUPACN-ethyl-N'-[[(1S,2R)-2-[4-(ethylamino)butylamino]cyclopropyl]methyl]butane-1,4-diamine
SMILESCCNCCCCNC[C@@H]1C[C@H]1NCCCCNCC
InChIInChI=1S/C16H36N4/c1-3-17-9-5-6-11-19-14-15-13-16(15)20-12-8-7-10-18-4-2/h15-20H,3-14H2,1-2H3/t15-,16+/m0/s1
InChIKeyHLYYBFGUYAUNNA-JKSUJKDBSA-N
MW284.49 g/mol
LogP1.33
Rot. Bonds15

About N-ethyl-N'-[[(1S,2R)-2-[4-(ethylamino)butylamino]cyclopropyl]methyl]butane-1,4-diamine

N-ethyl-N'-[[(1S,2R)-2-[4-(ethylamino)butylamino]cyclopropyl]methyl]butane-1,4-diamine (PubChem CID 45266925) has the molecular formula C16H36N4 and a molecular weight of 284.49 g/mol. Its IUPAC name is N-ethyl-N'-[[(1S,2R)-2-[4-(ethylamino)butylamino]cyclopropyl]methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-ethyl-N'-[[(1S,2R)-2-[4-(ethylamino)butylamino]cyclopropyl]methyl]butane-1,4-diamine
PubChem CID45266925
Molecular FormulaC16H36N4
Molecular Weight284.49 g/mol
Exact Mass284.29
IUPAC NameN-ethyl-N'-[[(1S,2R)-2-[4-(ethylamino)butylamino]cyclopropyl]methyl]butane-1,4-diamine
SMILESCCNCCCCNC[C@@H]1C[C@H]1NCCCCNCC
InChIInChI=1S/C16H36N4/c1-3-17-9-5-6-11-19-14-15-13-16(15)20-12-8-7-10-18-4-2/h15-20H,3-14H2,1-2H3/t15-,16+/m0/s1
InChIKeyHLYYBFGUYAUNNA-JKSUJKDBSA-N
XLogP1.33
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.49
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 N-ethyl-N'-[[(1S,2R)-2-[4-(ethylamino)butylamino]cyclopropyl]methyl]butane-1,4-diamine?
The IUPAC name of N-ethyl-N'-[[(1S,2R)-2-[4-(ethylamino)butylamino]cyclopropyl]methyl]butane-1,4-diamine (CID 45266925) is N-ethyl-N'-[[(1S,2R)-2-[4-(ethylamino)butylamino]cyclopropyl]methyl]butane-1,4-diamine.
What is the SMILES notation for N-ethyl-N'-[[(1S,2R)-2-[4-(ethylamino)butylamino]cyclopropyl]methyl]butane-1,4-diamine?
The canonical SMILES for N-ethyl-N'-[[(1S,2R)-2-[4-(ethylamino)butylamino]cyclopropyl]methyl]butane-1,4-diamine is CCNCCCCNC[C@@H]1C[C@H]1NCCCCNCC.
What is the InChIKey of N-ethyl-N'-[[(1S,2R)-2-[4-(ethylamino)butylamino]cyclopropyl]methyl]butane-1,4-diamine?
The InChIKey is HLYYBFGUYAUNNA-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H36N4/c1-3-17-9-5-6-11-19-14-15-13-16(15)20-12-8-7-10-18-4-2/h15-20H,3-14H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of N-ethyl-N'-[[(1S,2R)-2-[4-(ethylamino)butylamino]cyclopropyl]methyl]butane-1,4-diamine?
N-ethyl-N'-[[(1S,2R)-2-[4-(ethylamino)butylamino]cyclopropyl]methyl]butane-1,4-diamine has a molecular weight of 284.49 g/mol, XLogP of 1.33, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[(1S,2R)-2-[4-(ethylamino)butylamino]cyclopropyl]methyl]butane-1,4-diamine is sourced from PubChem (CID 45266925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).