(2R,3R)-3,7-bis(dibenzylamino)-1-nitroheptan-2-ol

C35H41N3O3 — CID 135005966

IUPAC(2R,3R)-3,7-bis(dibenzylamino)-1-nitroheptan-2-ol
SMILESO=[N+]([O-])C[C@@H](O)[C@@H](CCCCN(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H41N3O3/c39-35(29-38(40)41)34(37(27-32-19-9-3-10-20-32)28-33-21-11-4-12-22-33)23-13-14-24-36(25-30-15-5-1-6-16-30)26-31-17-7-2-8-18-31/h1-12,15-22,34-35,39H,13-14,23-29H2/t34-,35-/m1/s1
InChIKeyUATKLMACLXEFBQ-VSJLXWSYSA-N
MW551.73 g/mol
LogP6.57
Rot. Bonds17

About (2R,3R)-3,7-bis(dibenzylamino)-1-nitroheptan-2-ol

(2R,3R)-3,7-bis(dibenzylamino)-1-nitroheptan-2-ol (PubChem CID 135005966) has the molecular formula C35H41N3O3 and a molecular weight of 551.73 g/mol. Its IUPAC name is (2R,3R)-3,7-bis(dibenzylamino)-1-nitroheptan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3,7-bis(dibenzylamino)-1-nitroheptan-2-ol
PubChem CID135005966
Molecular FormulaC35H41N3O3
Molecular Weight551.73 g/mol
Exact Mass551.31
IUPAC Name(2R,3R)-3,7-bis(dibenzylamino)-1-nitroheptan-2-ol
SMILESO=[N+]([O-])C[C@@H](O)[C@@H](CCCCN(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C35H41N3O3/c39-35(29-38(40)41)34(37(27-32-19-9-3-10-20-32)28-33-21-11-4-12-22-33)23-13-14-24-36(25-30-15-5-1-6-16-30)26-31-17-7-2-8-18-31/h1-12,15-22,34-35,39H,13-14,23-29H2/t34-,35-/m1/s1
InChIKeyUATKLMACLXEFBQ-VSJLXWSYSA-N
XLogP6.57
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-(dibenzylamino)-1-nitrobutan-2-ol
CID 11964376
N,N,N',N'-tetrabenzylpentane-1,5-diamine
CID 134925977
2-[benzyl-(3-methyl-4-nitrobutyl)amino]ethanol
CID 11673392
(4S,5R)-4-(dibenzylamino)icosan-5-ol
CID 58743391
3-benzyl-1-nitrononan-2-ol
CID 141435156
(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516
(2R,3S)-3-amino-1-nitro-4-phenylbutan-2-ol;hydrochloride
CID 71519985
4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol
CID 85268457
N,N-dibenzyl-3-phenylpropan-1-amine
CID 3867567
N,N-dibenzyldodecan-1-amine
CID 11508874
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3,7-bis(dibenzylamino)-1-nitroheptan-2-ol?
The IUPAC name of (2R,3R)-3,7-bis(dibenzylamino)-1-nitroheptan-2-ol (CID 135005966) is (2R,3R)-3,7-bis(dibenzylamino)-1-nitroheptan-2-ol.
What is the SMILES notation for (2R,3R)-3,7-bis(dibenzylamino)-1-nitroheptan-2-ol?
The canonical SMILES for (2R,3R)-3,7-bis(dibenzylamino)-1-nitroheptan-2-ol is O=[N+]([O-])C[C@@H](O)[C@@H](CCCCN(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,3R)-3,7-bis(dibenzylamino)-1-nitroheptan-2-ol?
The InChIKey is UATKLMACLXEFBQ-VSJLXWSYSA-N. The full InChI is InChI=1S/C35H41N3O3/c39-35(29-38(40)41)34(37(27-32-19-9-3-10-20-32)28-33-21-11-4-12-22-33)23-13-14-24-36(25-30-15-5-1-6-16-30)26-31-17-7-2-8-18-31/h1-12,15-22,34-35,39H,13-14,23-29H2/t34-,35-/m1/s1.
What are the key properties of (2R,3R)-3,7-bis(dibenzylamino)-1-nitroheptan-2-ol?
(2R,3R)-3,7-bis(dibenzylamino)-1-nitroheptan-2-ol has a molecular weight of 551.73 g/mol, XLogP of 6.57, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3,7-bis(dibenzylamino)-1-nitroheptan-2-ol is sourced from PubChem (CID 135005966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).