(2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine

C15H26N2O — CID 112737317

IUPAC(2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine
SMILESCON(CC(C)C)C[C@@H](N)CCc1ccccc1
InChIInChI=1S/C15H26N2O/c1-13(2)11-17(18-3)12-15(16)10-9-14-7-5-4-6-8-14/h4-8,13,15H,9-12,16H2,1-3H3/t15-/m0/s1
InChIKeyBCJNNHUCDTXOFB-HNNXBMFYSA-N
MW250.39 g/mol
LogP2.47
Rot. Bonds8

About (2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine

(2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine (PubChem CID 112737317) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is (2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine
PubChem CID112737317
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name(2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine
SMILESCON(CC(C)C)C[C@@H](N)CCc1ccccc1
InChIInChI=1S/C15H26N2O/c1-13(2)11-17(18-3)12-15(16)10-9-14-7-5-4-6-8-14/h4-8,13,15H,9-12,16H2,1-3H3/t15-/m0/s1
InChIKeyBCJNNHUCDTXOFB-HNNXBMFYSA-N
XLogP2.47
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N-dimethyl-4-phenylbutane-1,2-diamine
CID 69151806
1-N-methyl-1-N-(3-methylbutyl)-4-phenylbutane-1,2-diamine
CID 114929591
1-N-(3,3-dimethylbutan-2-yl)-1-N-methyl-4-phenylbutane-1,2-diamine
CID 114929647
1-N-methyl-4-phenyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine
CID 114929811
ethene;3-methylbutylbenzene
CID 145421013
(2S)-4-phenylbutan-2-amine
CID 6994564
1,1-dimethoxy-4-phenylbutan-2-amine
CID 68520793
4-phenyl-1-N-propan-2-yl-1-N-prop-2-enylbutane-1,2-diamine
CID 114929825
(3R)-1-phenylhexan-3-amine
CID 66612996
1,4-diphenylbutan-2-amine
CID 60820174
1-N-cyclohexyl-1-N-methyl-4-phenylbutane-1,2-diamine
CID 114929489
4-phenyl-1-N-propyl-1-N-prop-2-ynylbutane-1,2-diamine
CID 114929822

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine?
The IUPAC name of (2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine (CID 112737317) is (2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine?
The canonical SMILES for (2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine is CON(CC(C)C)C[C@@H](N)CCc1ccccc1.
What is the InChIKey of (2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine?
The InChIKey is BCJNNHUCDTXOFB-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-13(2)11-17(18-3)12-15(16)10-9-14-7-5-4-6-8-14/h4-8,13,15H,9-12,16H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine?
(2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine has a molecular weight of 250.39 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-methoxy-1-N-(2-methylpropyl)-4-phenylbutane-1,2-diamine is sourced from PubChem (CID 112737317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).