(2S)-1-[3-[[(2R)-3-(cyclopropylmethylamino)-2-hydroxypropyl]amino]propylamino]-3-(ethylamino)propan-2-ol

C15H34N4O2 — CID 11722479

IUPAC(2S)-1-[3-[[(2R)-3-(cyclopropylmethylamino)-2-hydroxypropyl]amino]propylamino]-3-(ethylamino)propan-2-ol
SMILESCCNC[C@H](O)CNCCCNC[C@@H](O)CNCC1CC1
InChIInChI=1S/C15H34N4O2/c1-2-16-9-14(20)10-17-6-3-7-18-11-15(21)12-19-8-13-4-5-13/h13-21H,2-12H2,1H3/t14-,15+/m0/s1
InChIKeyMSUHRUKJQOUHEH-LSDHHAIUSA-N
MW302.46 g/mol
LogP-1.11
Rot. Bonds15

About (2S)-1-[3-[[(2R)-3-(cyclopropylmethylamino)-2-hydroxypropyl]amino]propylamino]-3-(ethylamino)propan-2-ol

(2S)-1-[3-[[(2R)-3-(cyclopropylmethylamino)-2-hydroxypropyl]amino]propylamino]-3-(ethylamino)propan-2-ol (PubChem CID 11722479) has the molecular formula C15H34N4O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (2S)-1-[3-[[(2R)-3-(cyclopropylmethylamino)-2-hydroxypropyl]amino]propylamino]-3-(ethylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[[(2R)-3-(cyclopropylmethylamino)-2-hydroxypropyl]amino]propylamino]-3-(ethylamino)propan-2-ol
PubChem CID11722479
Molecular FormulaC15H34N4O2
Molecular Weight302.46 g/mol
Exact Mass302.27
IUPAC Name(2S)-1-[3-[[(2R)-3-(cyclopropylmethylamino)-2-hydroxypropyl]amino]propylamino]-3-(ethylamino)propan-2-ol
SMILESCCNC[C@H](O)CNCCCNC[C@@H](O)CNCC1CC1
InChIInChI=1S/C15H34N4O2/c1-2-16-9-14(20)10-17-6-3-7-18-11-15(21)12-19-8-13-4-5-13/h13-21H,2-12H2,1H3/t14-,15+/m0/s1
InChIKeyMSUHRUKJQOUHEH-LSDHHAIUSA-N
XLogP-1.11
TPSA88.58 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 5-1.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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)-1-[3-[[(2R)-3-(cyclopropylmethylamino)-2-hydroxypropyl]amino]propylamino]-3-(ethylamino)propan-2-ol?
The IUPAC name of (2S)-1-[3-[[(2R)-3-(cyclopropylmethylamino)-2-hydroxypropyl]amino]propylamino]-3-(ethylamino)propan-2-ol (CID 11722479) is (2S)-1-[3-[[(2R)-3-(cyclopropylmethylamino)-2-hydroxypropyl]amino]propylamino]-3-(ethylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[3-[[(2R)-3-(cyclopropylmethylamino)-2-hydroxypropyl]amino]propylamino]-3-(ethylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[3-[[(2R)-3-(cyclopropylmethylamino)-2-hydroxypropyl]amino]propylamino]-3-(ethylamino)propan-2-ol is CCNC[C@H](O)CNCCCNC[C@@H](O)CNCC1CC1.
What is the InChIKey of (2S)-1-[3-[[(2R)-3-(cyclopropylmethylamino)-2-hydroxypropyl]amino]propylamino]-3-(ethylamino)propan-2-ol?
The InChIKey is MSUHRUKJQOUHEH-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H34N4O2/c1-2-16-9-14(20)10-17-6-3-7-18-11-15(21)12-19-8-13-4-5-13/h13-21H,2-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of (2S)-1-[3-[[(2R)-3-(cyclopropylmethylamino)-2-hydroxypropyl]amino]propylamino]-3-(ethylamino)propan-2-ol?
(2S)-1-[3-[[(2R)-3-(cyclopropylmethylamino)-2-hydroxypropyl]amino]propylamino]-3-(ethylamino)propan-2-ol has a molecular weight of 302.46 g/mol, XLogP of -1.11, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[[(2R)-3-(cyclopropylmethylamino)-2-hydroxypropyl]amino]propylamino]-3-(ethylamino)propan-2-ol is sourced from PubChem (CID 11722479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).