4-[(2S)-2-[[(2R)-2-(2-cyclopentylethylamino)pentyl]amino]-3-(methylamino)propyl]phenol

C22H39N3O — CID 45482163

IUPAC4-[(2S)-2-[[(2R)-2-(2-cyclopentylethylamino)pentyl]amino]-3-(methylamino)propyl]phenol
SMILESCCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC1CCCC1
InChIInChI=1S/C22H39N3O/c1-3-6-20(24-14-13-18-7-4-5-8-18)17-25-21(16-23-2)15-19-9-11-22(26)12-10-19/h9-12,18,20-21,23-26H,3-8,13-17H2,1-2H3/t20-,21+/m1/s1
InChIKeyKXJLSOCOYQLHGA-RTWAWAEBSA-N
MW361.57 g/mol
LogP3.45
Rot. Bonds13

About 4-[(2S)-2-[[(2R)-2-(2-cyclopentylethylamino)pentyl]amino]-3-(methylamino)propyl]phenol

4-[(2S)-2-[[(2R)-2-(2-cyclopentylethylamino)pentyl]amino]-3-(methylamino)propyl]phenol (PubChem CID 45482163) has the molecular formula C22H39N3O and a molecular weight of 361.57 g/mol. Its IUPAC name is 4-[(2S)-2-[[(2R)-2-(2-cyclopentylethylamino)pentyl]amino]-3-(methylamino)propyl]phenol.

Molecular Properties

Compound Name4-[(2S)-2-[[(2R)-2-(2-cyclopentylethylamino)pentyl]amino]-3-(methylamino)propyl]phenol
PubChem CID45482163
Molecular FormulaC22H39N3O
Molecular Weight361.57 g/mol
Exact Mass361.31
IUPAC Name4-[(2S)-2-[[(2R)-2-(2-cyclopentylethylamino)pentyl]amino]-3-(methylamino)propyl]phenol
SMILESCCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC1CCCC1
InChIInChI=1S/C22H39N3O/c1-3-6-20(24-14-13-18-7-4-5-8-18)17-25-21(16-23-2)15-19-9-11-22(26)12-10-19/h9-12,18,20-21,23-26H,3-8,13-17H2,1-2H3/t20-,21+/m1/s1
InChIKeyKXJLSOCOYQLHGA-RTWAWAEBSA-N
XLogP3.45
TPSA56.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[(2R)-2-(2-cyclopentylethylamino)pentyl]amino]-3-(methylamino)propyl]phenol?
The IUPAC name of 4-[(2S)-2-[[(2R)-2-(2-cyclopentylethylamino)pentyl]amino]-3-(methylamino)propyl]phenol (CID 45482163) is 4-[(2S)-2-[[(2R)-2-(2-cyclopentylethylamino)pentyl]amino]-3-(methylamino)propyl]phenol.
What is the SMILES notation for 4-[(2S)-2-[[(2R)-2-(2-cyclopentylethylamino)pentyl]amino]-3-(methylamino)propyl]phenol?
The canonical SMILES for 4-[(2S)-2-[[(2R)-2-(2-cyclopentylethylamino)pentyl]amino]-3-(methylamino)propyl]phenol is CCC[C@H](CN[C@H](CNC)Cc1ccc(O)cc1)NCCC1CCCC1.
What is the InChIKey of 4-[(2S)-2-[[(2R)-2-(2-cyclopentylethylamino)pentyl]amino]-3-(methylamino)propyl]phenol?
The InChIKey is KXJLSOCOYQLHGA-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H39N3O/c1-3-6-20(24-14-13-18-7-4-5-8-18)17-25-21(16-23-2)15-19-9-11-22(26)12-10-19/h9-12,18,20-21,23-26H,3-8,13-17H2,1-2H3/t20-,21+/m1/s1.
What are the key properties of 4-[(2S)-2-[[(2R)-2-(2-cyclopentylethylamino)pentyl]amino]-3-(methylamino)propyl]phenol?
4-[(2S)-2-[[(2R)-2-(2-cyclopentylethylamino)pentyl]amino]-3-(methylamino)propyl]phenol has a molecular weight of 361.57 g/mol, XLogP of 3.45, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[(2R)-2-(2-cyclopentylethylamino)pentyl]amino]-3-(methylamino)propyl]phenol is sourced from PubChem (CID 45482163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).