3-N,3-N-dimethyl-4-(3-methylphenoxy)butane-1,3-diamine

C13H22N2O — CID 112500984

IUPAC3-N,3-N-dimethyl-4-(3-methylphenoxy)butane-1,3-diamine
SMILESCc1cccc(OCC(CCN)N(C)C)c1
InChIInChI=1S/C13H22N2O/c1-11-5-4-6-13(9-11)16-10-12(7-8-14)15(2)3/h4-6,9,12H,7-8,10,14H2,1-3H3
InChIKeyQRTOMNFQMRGBKL-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.65
Rot. Bonds6

About 3-N,3-N-dimethyl-4-(3-methylphenoxy)butane-1,3-diamine

3-N,3-N-dimethyl-4-(3-methylphenoxy)butane-1,3-diamine (PubChem CID 112500984) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-N,3-N-dimethyl-4-(3-methylphenoxy)butane-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-dimethyl-4-(3-methylphenoxy)butane-1,3-diamine
PubChem CID112500984
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-N,3-N-dimethyl-4-(3-methylphenoxy)butane-1,3-diamine
SMILESCc1cccc(OCC(CCN)N(C)C)c1
InChIInChI=1S/C13H22N2O/c1-11-5-4-6-13(9-11)16-10-12(7-8-14)15(2)3/h4-6,9,12H,7-8,10,14H2,1-3H3
InChIKeyQRTOMNFQMRGBKL-UHFFFAOYSA-N
XLogP1.65
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-dimethylphenoxy)-3-N,3-N-dimethylbutane-1,3-diamine
CID 112500996
(2S)-2-methyl-3-(3-methylphenoxy)propan-1-amine
CID 93237376
4-(3-methylphenoxy)-3-thiophen-2-ylbutan-1-amine
CID 112516897
3-N,3-N-dimethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butane-1,3-diamine
CID 112501002
2-amino-3-(3-methylphenoxy)propan-1-ol
CID 64802695
4-(3-methylphenoxy)-3-pyridin-3-ylbutan-1-amine
CID 112516545
3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine
CID 16795067
1-(2,6-difluorophenyl)-2-(3-methylphenoxy)ethanamine
CID 16794540
N,N-dimethyl-1,3-diphenoxypropan-2-amine
CID 141461197
3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine
CID 66229530
1-(3-methylphenoxy)butan-2-ol
CID 13089920
4-methoxy-1-(3-methylphenoxy)butan-2-ol
CID 117236744

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dimethyl-4-(3-methylphenoxy)butane-1,3-diamine?
The IUPAC name of 3-N,3-N-dimethyl-4-(3-methylphenoxy)butane-1,3-diamine (CID 112500984) is 3-N,3-N-dimethyl-4-(3-methylphenoxy)butane-1,3-diamine.
What is the SMILES notation for 3-N,3-N-dimethyl-4-(3-methylphenoxy)butane-1,3-diamine?
The canonical SMILES for 3-N,3-N-dimethyl-4-(3-methylphenoxy)butane-1,3-diamine is Cc1cccc(OCC(CCN)N(C)C)c1.
What is the InChIKey of 3-N,3-N-dimethyl-4-(3-methylphenoxy)butane-1,3-diamine?
The InChIKey is QRTOMNFQMRGBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-11-5-4-6-13(9-11)16-10-12(7-8-14)15(2)3/h4-6,9,12H,7-8,10,14H2,1-3H3.
What are the key properties of 3-N,3-N-dimethyl-4-(3-methylphenoxy)butane-1,3-diamine?
3-N,3-N-dimethyl-4-(3-methylphenoxy)butane-1,3-diamine has a molecular weight of 222.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dimethyl-4-(3-methylphenoxy)butane-1,3-diamine is sourced from PubChem (CID 112500984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).