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

C16H36N4 — CID 71064547

IUPACN'-[[(1S,2S)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]-N-methylbutane-1,4-diamine
SMILESCCNCCCCNC[C@H]1C[C@@H]1CNCCCCNC
InChIInChI=1S/C16H36N4/c1-3-18-9-6-7-11-20-14-16-12-15(16)13-19-10-5-4-8-17-2/h15-20H,3-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyHDKMFDLPEHBQMU-HZPDHXFCSA-N
MW284.49 g/mol
LogP1.19
Rot. Bonds15

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

N'-[[(1S,2S)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]-N-methylbutane-1,4-diamine (PubChem CID 71064547) has the molecular formula C16H36N4 and a molecular weight of 284.49 g/mol. Its IUPAC name is N'-[[(1S,2S)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]-N-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[[(1S,2S)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]-N-methylbutane-1,4-diamine
PubChem CID71064547
Molecular FormulaC16H36N4
Molecular Weight284.49 g/mol
Exact Mass284.29
IUPAC NameN'-[[(1S,2S)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]-N-methylbutane-1,4-diamine
SMILESCCNCCCCNC[C@H]1C[C@@H]1CNCCCCNC
InChIInChI=1S/C16H36N4/c1-3-18-9-6-7-11-20-14-16-12-15(16)13-19-10-5-4-8-17-2/h15-20H,3-14H2,1-2H3/t15-,16-/m1/s1
InChIKeyHDKMFDLPEHBQMU-HZPDHXFCSA-N
XLogP1.19
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 ≤ 51.19
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'-[[(1S,2S)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]-N-methylbutane-1,4-diamine?
The IUPAC name of N'-[[(1S,2S)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]-N-methylbutane-1,4-diamine (CID 71064547) is N'-[[(1S,2S)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]-N-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[[(1S,2S)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]-N-methylbutane-1,4-diamine?
The canonical SMILES for N'-[[(1S,2S)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]-N-methylbutane-1,4-diamine is CCNCCCCNC[C@H]1C[C@@H]1CNCCCCNC.
What is the InChIKey of N'-[[(1S,2S)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]-N-methylbutane-1,4-diamine?
The InChIKey is HDKMFDLPEHBQMU-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H36N4/c1-3-18-9-6-7-11-20-14-16-12-15(16)13-19-10-5-4-8-17-2/h15-20H,3-14H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of N'-[[(1S,2S)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]-N-methylbutane-1,4-diamine?
N'-[[(1S,2S)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]-N-methylbutane-1,4-diamine has a molecular weight of 284.49 g/mol, XLogP of 1.19, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(1S,2S)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methyl]-N-methylbutane-1,4-diamine is sourced from PubChem (CID 71064547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).