(3S)-3,7-bis(benzylamino)-3-methylheptan-2-one

C22H30N2O — CID 126626779

IUPAC(3S)-3,7-bis(benzylamino)-3-methylheptan-2-one
SMILESCC(=O)[C@](C)(CCCCNCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C22H30N2O/c1-19(25)22(2,24-18-21-13-7-4-8-14-21)15-9-10-16-23-17-20-11-5-3-6-12-20/h3-8,11-14,23-24H,9-10,15-18H2,1-2H3/t22-/m0/s1
InChIKeyHCZKSPLNHFOZPU-QFIPXVFZSA-N
MW338.50 g/mol
LogP4.08
Rot. Bonds11

About (3S)-3,7-bis(benzylamino)-3-methylheptan-2-one

(3S)-3,7-bis(benzylamino)-3-methylheptan-2-one (PubChem CID 126626779) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is (3S)-3,7-bis(benzylamino)-3-methylheptan-2-one.

Molecular Properties

Compound Name(3S)-3,7-bis(benzylamino)-3-methylheptan-2-one
PubChem CID126626779
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name(3S)-3,7-bis(benzylamino)-3-methylheptan-2-one
SMILESCC(=O)[C@](C)(CCCCNCc1ccccc1)NCc1ccccc1
InChIInChI=1S/C22H30N2O/c1-19(25)22(2,24-18-21-13-7-4-8-14-21)15-9-10-16-23-17-20-11-5-3-6-12-20/h3-8,11-14,23-24H,9-10,15-18H2,1-2H3/t22-/m0/s1
InChIKeyHCZKSPLNHFOZPU-QFIPXVFZSA-N
XLogP4.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(benzylamino)-2-methylheptanoic acid
CID 80557654
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
4-(benzylamino)-2-methylbutan-2-ol
CID 21242176
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310
3-(benzylamino)propyl tert-butyl carbonate
CID 82533606
ethyl 5-(benzylamino)pentanoate;hydrochloride
CID 6602878
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
4-(benzylamino)butane-1-sulfonic acid
CID 11368524
N-benzyl-N'-tritylbutane-1,4-diamine
CID 11037211
6-(benzylamino)-2-hydroxyhexanoic acid
CID 42613185
5-[4-(benzylamino)butylamino]pentan-1-ol
CID 22006369

Frequently Asked Questions

What is the IUPAC name of (3S)-3,7-bis(benzylamino)-3-methylheptan-2-one?
The IUPAC name of (3S)-3,7-bis(benzylamino)-3-methylheptan-2-one (CID 126626779) is (3S)-3,7-bis(benzylamino)-3-methylheptan-2-one.
What is the SMILES notation for (3S)-3,7-bis(benzylamino)-3-methylheptan-2-one?
The canonical SMILES for (3S)-3,7-bis(benzylamino)-3-methylheptan-2-one is CC(=O)[C@](C)(CCCCNCc1ccccc1)NCc1ccccc1.
What is the InChIKey of (3S)-3,7-bis(benzylamino)-3-methylheptan-2-one?
The InChIKey is HCZKSPLNHFOZPU-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30N2O/c1-19(25)22(2,24-18-21-13-7-4-8-14-21)15-9-10-16-23-17-20-11-5-3-6-12-20/h3-8,11-14,23-24H,9-10,15-18H2,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-3,7-bis(benzylamino)-3-methylheptan-2-one?
(3S)-3,7-bis(benzylamino)-3-methylheptan-2-one has a molecular weight of 338.50 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,7-bis(benzylamino)-3-methylheptan-2-one is sourced from PubChem (CID 126626779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).