(2S,3S)-2-N,2-N,3-N-tribenzylheptane-2,3-diamine

C28H36N2 — CID 14791984

IUPAC(2S,3S)-2-N,2-N,3-N-tribenzylheptane-2,3-diamine
SMILESCCCC[C@H](NCc1ccccc1)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H36N2/c1-3-4-20-28(29-21-25-14-8-5-9-15-25)24(2)30(22-26-16-10-6-11-17-26)23-27-18-12-7-13-19-27/h5-19,24,28-29H,3-4,20-23H2,1-2H3/t24-,28-/m0/s1
InChIKeyWMSMWAKQKZLTQY-CUBQBAPOSA-N
MW400.61 g/mol
LogP6.43
Rot. Bonds12

About (2S,3S)-2-N,2-N,3-N-tribenzylheptane-2,3-diamine

(2S,3S)-2-N,2-N,3-N-tribenzylheptane-2,3-diamine (PubChem CID 14791984) has the molecular formula C28H36N2 and a molecular weight of 400.61 g/mol. Its IUPAC name is (2S,3S)-2-N,2-N,3-N-tribenzylheptane-2,3-diamine.

Molecular Properties

Compound Name(2S,3S)-2-N,2-N,3-N-tribenzylheptane-2,3-diamine
PubChem CID14791984
Molecular FormulaC28H36N2
Molecular Weight400.61 g/mol
Exact Mass400.29
IUPAC Name(2S,3S)-2-N,2-N,3-N-tribenzylheptane-2,3-diamine
SMILESCCCC[C@H](NCc1ccccc1)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H36N2/c1-3-4-20-28(29-21-25-14-8-5-9-15-25)24(2)30(22-26-16-10-6-11-17-26)23-27-18-12-7-13-19-27/h5-19,24,28-29H,3-4,20-23H2,1-2H3/t24-,28-/m0/s1
InChIKeyWMSMWAKQKZLTQY-CUBQBAPOSA-N
XLogP6.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-benzylheptan-2-amine
CID 14923313
2-N-benzylhexane-1,2-diamine
CID 65385282
N-benzylnonadecan-2-amine;hydrochloride
CID 173191574
1-N,2-N-dibenzyl-1-N,3-dimethylbutane-1,2-diamine
CID 130887110
N-benzyltridecan-6-amine
CID 166644944
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
(2S,3S,5R)-2-(dibenzylamino)octadecane-3,5-diol
CID 102452304
3-[benzyl(propyl)amino]butan-2-ol
CID 131042967
(2S,3S)-1-(benzylamino)-3-(dibenzylamino)butan-2-ol
CID 11337812
N-[[4-(diethylaminomethyl)phenyl]methyl]hexan-2-amine
CID 43770019
N,N-dibenzyl-1-fluoropropan-2-amine
CID 70794652
N-benzyl-1-silylethanamine
CID 173405128

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-N,2-N,3-N-tribenzylheptane-2,3-diamine?
The IUPAC name of (2S,3S)-2-N,2-N,3-N-tribenzylheptane-2,3-diamine (CID 14791984) is (2S,3S)-2-N,2-N,3-N-tribenzylheptane-2,3-diamine.
What is the SMILES notation for (2S,3S)-2-N,2-N,3-N-tribenzylheptane-2,3-diamine?
The canonical SMILES for (2S,3S)-2-N,2-N,3-N-tribenzylheptane-2,3-diamine is CCCC[C@H](NCc1ccccc1)[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3S)-2-N,2-N,3-N-tribenzylheptane-2,3-diamine?
The InChIKey is WMSMWAKQKZLTQY-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H36N2/c1-3-4-20-28(29-21-25-14-8-5-9-15-25)24(2)30(22-26-16-10-6-11-17-26)23-27-18-12-7-13-19-27/h5-19,24,28-29H,3-4,20-23H2,1-2H3/t24-,28-/m0/s1.
What are the key properties of (2S,3S)-2-N,2-N,3-N-tribenzylheptane-2,3-diamine?
(2S,3S)-2-N,2-N,3-N-tribenzylheptane-2,3-diamine has a molecular weight of 400.61 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-N,2-N,3-N-tribenzylheptane-2,3-diamine is sourced from PubChem (CID 14791984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).