4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3R)-5-methyl-1-phenylhexan-3-yl]amino]propyl]phenol;trihydrochloride

C28H48Cl3N3O — CID 70287539

IUPAC4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3R)-5-methyl-1-phenylhexan-3-yl]amino]propyl]phenol;trihydrochloride
SMILESCCCC[C@H](N)CN[C@H](CN[C@H](CCc1ccccc1)CC(C)C)Cc1ccc(O)cc1.Cl.Cl.Cl
InChIInChI=1S/C28H45N3O.3ClH/c1-4-5-11-25(29)20-30-27(19-24-13-16-28(32)17-14-24)21-31-26(18-22(2)3)15-12-23-9-7-6-8-10-23;;;/h6-10,13-14,16-17,22,25-27,30-32H,4-5,11-12,15,18-21,29H2,1-3H3;3*1H/t25-,26+,27-;;;/m0.../s1
InChIKeyMTWDLOWSWKQJKX-XMPRFNNHSA-N
MW549.07 g/mol
LogP6.31
Rot. Bonds16

About 4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3R)-5-methyl-1-phenylhexan-3-yl]amino]propyl]phenol;trihydrochloride

4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3R)-5-methyl-1-phenylhexan-3-yl]amino]propyl]phenol;trihydrochloride (PubChem CID 70287539) has the molecular formula C28H48Cl3N3O and a molecular weight of 549.07 g/mol. Its IUPAC name is 4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3R)-5-methyl-1-phenylhexan-3-yl]amino]propyl]phenol;trihydrochloride.

Molecular Properties

Compound Name4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3R)-5-methyl-1-phenylhexan-3-yl]amino]propyl]phenol;trihydrochloride
PubChem CID70287539
Molecular FormulaC28H48Cl3N3O
Molecular Weight549.07 g/mol
Exact Mass547.29
IUPAC Name4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3R)-5-methyl-1-phenylhexan-3-yl]amino]propyl]phenol;trihydrochloride
SMILESCCCC[C@H](N)CN[C@H](CN[C@H](CCc1ccccc1)CC(C)C)Cc1ccc(O)cc1.Cl.Cl.Cl
InChIInChI=1S/C28H45N3O.3ClH/c1-4-5-11-25(29)20-30-27(19-24-13-16-28(32)17-14-24)21-31-26(18-22(2)3)15-12-23-9-7-6-8-10-23;;;/h6-10,13-14,16-17,22,25-27,30-32H,4-5,11-12,15,18-21,29H2,1-3H3;3*1H/t25-,26+,27-;;;/m0.../s1
InChIKeyMTWDLOWSWKQJKX-XMPRFNNHSA-N
XLogP6.31
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.07
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3R)-5-methyl-1-phenylhexan-3-yl]amino]propyl]phenol;trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3S)-5-methyl-1-phenylhex-1-en-3-yl]amino]propyl]phenol;trihydrochloride
CID 70288991
methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-methylpentanoate;trihydrochloride
CID 70288676
4-(2-aminooctyl)phenol
CID 69403996
1-phenyloctan-4-amine
CID 79413314
4-(2-amino-4-methylpentyl)phenol
CID 62754924
2-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 23196259
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-(5-phenylpentylamino)propan-2-yl]propanamide;hydrate;hydrochloride
CID 70485528
4-[2-(4-phenylbutan-2-ylamino)propyl]phenol
CID 79692143
1-phenyl-N-propan-2-ylheptan-3-amine
CID 13159413
4-(4-methyl-5-phenylpentyl)phenol
CID 158681288
(2S)-2-amino-3-(4-hydroxyphenyl)-N-octan-4-ylpropanamide
CID 106025742
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl]propanamide
CID 18598850

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3R)-5-methyl-1-phenylhexan-3-yl]amino]propyl]phenol;trihydrochloride?
The IUPAC name of 4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3R)-5-methyl-1-phenylhexan-3-yl]amino]propyl]phenol;trihydrochloride (CID 70287539) is 4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3R)-5-methyl-1-phenylhexan-3-yl]amino]propyl]phenol;trihydrochloride.
What is the SMILES notation for 4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3R)-5-methyl-1-phenylhexan-3-yl]amino]propyl]phenol;trihydrochloride?
The canonical SMILES for 4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3R)-5-methyl-1-phenylhexan-3-yl]amino]propyl]phenol;trihydrochloride is CCCC[C@H](N)CN[C@H](CN[C@H](CCc1ccccc1)CC(C)C)Cc1ccc(O)cc1.Cl.Cl.Cl.
What is the InChIKey of 4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3R)-5-methyl-1-phenylhexan-3-yl]amino]propyl]phenol;trihydrochloride?
The InChIKey is MTWDLOWSWKQJKX-XMPRFNNHSA-N. The full InChI is InChI=1S/C28H45N3O.3ClH/c1-4-5-11-25(29)20-30-27(19-24-13-16-28(32)17-14-24)21-31-26(18-22(2)3)15-12-23-9-7-6-8-10-23;;;/h6-10,13-14,16-17,22,25-27,30-32H,4-5,11-12,15,18-21,29H2,1-3H3;3*1H/t25-,26+,27-;;;/m0.../s1.
What are the key properties of 4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3R)-5-methyl-1-phenylhexan-3-yl]amino]propyl]phenol;trihydrochloride?
4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3R)-5-methyl-1-phenylhexan-3-yl]amino]propyl]phenol;trihydrochloride has a molecular weight of 549.07 g/mol, XLogP of 6.31, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[(2S)-2-aminohexyl]amino]-3-[[(3R)-5-methyl-1-phenylhexan-3-yl]amino]propyl]phenol;trihydrochloride is sourced from PubChem (CID 70287539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).