(2R,3R)-4-[amino(benzyl)amino]-3-phenylmethoxy-1-(4-phenylmethoxyphenyl)butan-2-amine

C31H35N3O2 — CID 59131746

IUPAC(2R,3R)-4-[amino(benzyl)amino]-3-phenylmethoxy-1-(4-phenylmethoxyphenyl)butan-2-amine
SMILESN[C@H](Cc1ccc(OCc2ccccc2)cc1)[C@@H](CN(N)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H35N3O2/c32-30(20-25-16-18-29(19-17-25)35-23-27-12-6-2-7-13-27)31(36-24-28-14-8-3-9-15-28)22-34(33)21-26-10-4-1-5-11-26/h1-19,30-31H,20-24,32-33H2/t30-,31-/m1/s1
InChIKeyDRXROIYSJPNORE-FIRIVFDPSA-N
MW481.64 g/mol
LogP5.10
Rot. Bonds13

About (2R,3R)-4-[amino(benzyl)amino]-3-phenylmethoxy-1-(4-phenylmethoxyphenyl)butan-2-amine

(2R,3R)-4-[amino(benzyl)amino]-3-phenylmethoxy-1-(4-phenylmethoxyphenyl)butan-2-amine (PubChem CID 59131746) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is (2R,3R)-4-[amino(benzyl)amino]-3-phenylmethoxy-1-(4-phenylmethoxyphenyl)butan-2-amine.

Molecular Properties

Compound Name(2R,3R)-4-[amino(benzyl)amino]-3-phenylmethoxy-1-(4-phenylmethoxyphenyl)butan-2-amine
PubChem CID59131746
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name(2R,3R)-4-[amino(benzyl)amino]-3-phenylmethoxy-1-(4-phenylmethoxyphenyl)butan-2-amine
SMILESN[C@H](Cc1ccc(OCc2ccccc2)cc1)[C@@H](CN(N)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C31H35N3O2/c32-30(20-25-16-18-29(19-17-25)35-23-27-12-6-2-7-13-27)31(36-24-28-14-8-3-9-15-28)22-34(33)21-26-10-4-1-5-11-26/h1-19,30-31H,20-24,32-33H2/t30-,31-/m1/s1
InChIKeyDRXROIYSJPNORE-FIRIVFDPSA-N
XLogP5.10
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(4-phenylmethoxyphenyl)propane-1,1-diol
CID 130242612
4,4-dimethyl-1-(4-phenylmethoxyphenyl)pentane-2,3-diamine
CID 70090854
methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
CID 10041390
(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059
(2S)-2-(dibenzylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 10575593
(2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
CID 22874222
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
(3S)-3-phenylmethoxy-4-(4-phenylmethoxyphenyl)butan-2-one
CID 46185770
1-(benzylperoxymethyl)-4-[[4-[(4-phenylmethoxyphenyl)methoxy]phenyl]methoxy]benzene
CID 156694250
3-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 19868595
1-(2-phenoxypropyl)-4-phenylmethoxybenzene
CID 150936303
4-phenylmethoxyaniline
CID 159966727

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[amino(benzyl)amino]-3-phenylmethoxy-1-(4-phenylmethoxyphenyl)butan-2-amine?
The IUPAC name of (2R,3R)-4-[amino(benzyl)amino]-3-phenylmethoxy-1-(4-phenylmethoxyphenyl)butan-2-amine (CID 59131746) is (2R,3R)-4-[amino(benzyl)amino]-3-phenylmethoxy-1-(4-phenylmethoxyphenyl)butan-2-amine.
What is the SMILES notation for (2R,3R)-4-[amino(benzyl)amino]-3-phenylmethoxy-1-(4-phenylmethoxyphenyl)butan-2-amine?
The canonical SMILES for (2R,3R)-4-[amino(benzyl)amino]-3-phenylmethoxy-1-(4-phenylmethoxyphenyl)butan-2-amine is N[C@H](Cc1ccc(OCc2ccccc2)cc1)[C@@H](CN(N)Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2R,3R)-4-[amino(benzyl)amino]-3-phenylmethoxy-1-(4-phenylmethoxyphenyl)butan-2-amine?
The InChIKey is DRXROIYSJPNORE-FIRIVFDPSA-N. The full InChI is InChI=1S/C31H35N3O2/c32-30(20-25-16-18-29(19-17-25)35-23-27-12-6-2-7-13-27)31(36-24-28-14-8-3-9-15-28)22-34(33)21-26-10-4-1-5-11-26/h1-19,30-31H,20-24,32-33H2/t30-,31-/m1/s1.
What are the key properties of (2R,3R)-4-[amino(benzyl)amino]-3-phenylmethoxy-1-(4-phenylmethoxyphenyl)butan-2-amine?
(2R,3R)-4-[amino(benzyl)amino]-3-phenylmethoxy-1-(4-phenylmethoxyphenyl)butan-2-amine has a molecular weight of 481.64 g/mol, XLogP of 5.10, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[amino(benzyl)amino]-3-phenylmethoxy-1-(4-phenylmethoxyphenyl)butan-2-amine is sourced from PubChem (CID 59131746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).