4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-methylcyclohexyl)methylamino]propyl]amino]-3-(methylamino)propyl]phenol

C27H41N3O2 — CID 45482255

IUPAC4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-methylcyclohexyl)methylamino]propyl]amino]-3-(methylamino)propyl]phenol
SMILESCNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC1CCC(C)CC1
InChIInChI=1S/C27H41N3O2/c1-20-3-5-23(6-4-20)17-29-25(16-22-9-13-27(32)14-10-22)19-30-24(18-28-2)15-21-7-11-26(31)12-8-21/h7-14,20,23-25,28-32H,3-6,15-19H2,1-2H3/t20?,23?,24-,25-/m0/s1
InChIKeyNCDDGJXXXGZHCT-JBSJSSKOSA-N
MW439.64 g/mol
LogP3.85
Rot. Bonds12

About 4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-methylcyclohexyl)methylamino]propyl]amino]-3-(methylamino)propyl]phenol

4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-methylcyclohexyl)methylamino]propyl]amino]-3-(methylamino)propyl]phenol (PubChem CID 45482255) has the molecular formula C27H41N3O2 and a molecular weight of 439.64 g/mol. Its IUPAC name is 4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-methylcyclohexyl)methylamino]propyl]amino]-3-(methylamino)propyl]phenol.

Molecular Properties

Compound Name4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-methylcyclohexyl)methylamino]propyl]amino]-3-(methylamino)propyl]phenol
PubChem CID45482255
Molecular FormulaC27H41N3O2
Molecular Weight439.64 g/mol
Exact Mass439.32
IUPAC Name4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-methylcyclohexyl)methylamino]propyl]amino]-3-(methylamino)propyl]phenol
SMILESCNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC1CCC(C)CC1
InChIInChI=1S/C27H41N3O2/c1-20-3-5-23(6-4-20)17-29-25(16-22-9-13-27(32)14-10-22)19-30-24(18-28-2)15-21-7-11-26(31)12-8-21/h7-14,20,23-25,28-32H,3-6,15-19H2,1-2H3/t20?,23?,24-,25-/m0/s1
InChIKeyNCDDGJXXXGZHCT-JBSJSSKOSA-N
XLogP3.85
TPSA76.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 53.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-methylcyclohexyl)methylamino]propyl]amino]-3-(methylamino)propyl]phenol with MolForge

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Related Compounds

(2S)-2-[(4-methylcyclohexyl)methylamino]-3-phenylpropan-1-ol
CID 102610105
N-[(2R)-1-cyclohexyl-3-[[(2S)-1-(4-hydroxyphenyl)-3-(methylamino)propan-2-yl]amino]propan-2-yl]-3,4,5-trihydroxybenzamide
CID 10162340
(2R)-2-[(4-methylcyclohexyl)methylamino]-3-phenylpropanoic acid
CID 99779349
3-fluoro-4-[1-[(4-methylcyclohexyl)methylamino]ethyl]phenol
CID 107715127
(2R)-2-[(3-methylcyclohexyl)methylamino]-3-phenylpropan-1-ol
CID 104922944
4-[2-[2-(3-methylcyclohexyl)ethylamino]propyl]phenol
CID 115494364
4-[2-(oxolan-3-ylmethylamino)propyl]phenol
CID 115494210
4-[2-(thiolan-3-ylmethylamino)propyl]phenol
CID 107166188
(2R)-3-cyclohexyl-1-N-[(2R)-1-(methylamino)-3-phenylpropan-2-yl]-2-N-(3-phenylpropyl)propane-1,2-diamine
CID 24793491
4-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]propyl]phenol
CID 115496143
(1R,2S,5R)-N-[(2R)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992260
ethyl 2-(cyclopropylmethylamino)-2-(4-hydroxyphenyl)acetate
CID 54894410

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-methylcyclohexyl)methylamino]propyl]amino]-3-(methylamino)propyl]phenol?
The IUPAC name of 4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-methylcyclohexyl)methylamino]propyl]amino]-3-(methylamino)propyl]phenol (CID 45482255) is 4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-methylcyclohexyl)methylamino]propyl]amino]-3-(methylamino)propyl]phenol.
What is the SMILES notation for 4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-methylcyclohexyl)methylamino]propyl]amino]-3-(methylamino)propyl]phenol?
The canonical SMILES for 4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-methylcyclohexyl)methylamino]propyl]amino]-3-(methylamino)propyl]phenol is CNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NCC1CCC(C)CC1.
What is the InChIKey of 4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-methylcyclohexyl)methylamino]propyl]amino]-3-(methylamino)propyl]phenol?
The InChIKey is NCDDGJXXXGZHCT-JBSJSSKOSA-N. The full InChI is InChI=1S/C27H41N3O2/c1-20-3-5-23(6-4-20)17-29-25(16-22-9-13-27(32)14-10-22)19-30-24(18-28-2)15-21-7-11-26(31)12-8-21/h7-14,20,23-25,28-32H,3-6,15-19H2,1-2H3/t20?,23?,24-,25-/m0/s1.
What are the key properties of 4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-methylcyclohexyl)methylamino]propyl]amino]-3-(methylamino)propyl]phenol?
4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-methylcyclohexyl)methylamino]propyl]amino]-3-(methylamino)propyl]phenol has a molecular weight of 439.64 g/mol, XLogP of 3.85, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-methylcyclohexyl)methylamino]propyl]amino]-3-(methylamino)propyl]phenol is sourced from PubChem (CID 45482255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).