N'-methyl-N'-(1-phenylethyl)butane-1,4-diamine

C13H22N2 — CID 112509797

IUPACN'-methyl-N'-(1-phenylethyl)butane-1,4-diamine
SMILESCC(c1ccccc1)N(C)CCCCN
InChIInChI=1S/C13H22N2/c1-12(13-8-4-3-5-9-13)15(2)11-7-6-10-14/h3-5,8-9,12H,6-7,10-11,14H2,1-2H3
InChIKeyXFWUPIBDJSXDJL-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.42
Rot. Bonds6

About N'-methyl-N'-(1-phenylethyl)butane-1,4-diamine

N'-methyl-N'-(1-phenylethyl)butane-1,4-diamine (PubChem CID 112509797) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is N'-methyl-N'-(1-phenylethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(1-phenylethyl)butane-1,4-diamine
PubChem CID112509797
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC NameN'-methyl-N'-(1-phenylethyl)butane-1,4-diamine
SMILESCC(c1ccccc1)N(C)CCCCN
InChIInChI=1S/C13H22N2/c1-12(13-8-4-3-5-9-13)15(2)11-7-6-10-14/h3-5,8-9,12H,6-7,10-11,14H2,1-2H3
InChIKeyXFWUPIBDJSXDJL-UHFFFAOYSA-N
XLogP2.42
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 62980472
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CID 62985248
N'-methyl-N'-[1-(2-methylphenyl)ethyl]propane-1,3-diamine
CID 115318732
2-[4-[methyl(1-phenylethyl)amino]butyl]isoindole-1,3-dione
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N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
(1S)-N,N-dimethyl-1-phenylethanamine
CID 2724276
N-(5-aminopentyl)-N-methyl-2-phenylpropane-1-sulfonamide
CID 107206887
(1S)-N-benzyl-N-methyl-1-phenylethanamine
CID 122522292
(1S)-N,N-dimethyl-1-phenylethanamine;hydrochloride
CID 141121906
N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 16748474
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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(1-phenylethyl)butane-1,4-diamine?
The IUPAC name of N'-methyl-N'-(1-phenylethyl)butane-1,4-diamine (CID 112509797) is N'-methyl-N'-(1-phenylethyl)butane-1,4-diamine.
What is the SMILES notation for N'-methyl-N'-(1-phenylethyl)butane-1,4-diamine?
The canonical SMILES for N'-methyl-N'-(1-phenylethyl)butane-1,4-diamine is CC(c1ccccc1)N(C)CCCCN.
What is the InChIKey of N'-methyl-N'-(1-phenylethyl)butane-1,4-diamine?
The InChIKey is XFWUPIBDJSXDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-12(13-8-4-3-5-9-13)15(2)11-7-6-10-14/h3-5,8-9,12H,6-7,10-11,14H2,1-2H3.
What are the key properties of N'-methyl-N'-(1-phenylethyl)butane-1,4-diamine?
N'-methyl-N'-(1-phenylethyl)butane-1,4-diamine has a molecular weight of 206.33 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(1-phenylethyl)butane-1,4-diamine is sourced from PubChem (CID 112509797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).