2-N-[[4-(dimethylamino)phenyl]methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine

C16H29N3 — CID 61476450

IUPAC2-N-[[4-(dimethylamino)phenyl]methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C16H29N3/c1-13(2)16(12-18(3)4)17-11-14-7-9-15(10-8-14)19(5)6/h7-10,13,16-17H,11-12H2,1-6H3
InChIKeyXKBJTWNYQRQMIJ-UHFFFAOYSA-N
MW263.43 g/mol
LogP2.43
Rot. Bonds7

About 2-N-[[4-(dimethylamino)phenyl]methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine

2-N-[[4-(dimethylamino)phenyl]methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine (PubChem CID 61476450) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is 2-N-[[4-(dimethylamino)phenyl]methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[[4-(dimethylamino)phenyl]methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
PubChem CID61476450
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Name2-N-[[4-(dimethylamino)phenyl]methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C16H29N3/c1-13(2)16(12-18(3)4)17-11-14-7-9-15(10-8-14)19(5)6/h7-10,13,16-17H,11-12H2,1-6H3
InChIKeyXKBJTWNYQRQMIJ-UHFFFAOYSA-N
XLogP2.43
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[[(1-ethoxy-3-methylbutan-2-yl)amino]methyl]-N,N-dimethylaniline
CID 103271170
2-N-[(4-ethoxyphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476639
(2S)-2-[[4-(dimethylamino)phenyl]methylamino]propan-1-ol
CID 93083040
2-[[4-(dimethylamino)phenyl]methylamino]propan-1-ol
CID 43499772
2-N-[(3,5-difluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 113338404
4-[(3-methoxybutan-2-ylamino)methyl]-N,N-dimethylaniline
CID 113259919
N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline
CID 961203
N,N-dimethyl-4-[(2-methylpropoxyamino)methyl]aniline
CID 82710734
1-N,1-N,3-trimethyl-2-N-[(2,4,6-trimethylphenyl)methyl]butane-1,2-diamine
CID 61476145
4-[[1-(4-fluorophenyl)propan-2-ylamino]methyl]-N,N-dimethylaniline
CID 60956705
4-[2-[[4-(dimethylamino)phenyl]methylamino]propyl]phenol
CID 78942237
4-[(1-cyclohexylethylamino)methyl]-N,N-dimethylaniline
CID 43769966

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(dimethylamino)phenyl]methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 2-N-[[4-(dimethylamino)phenyl]methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine (CID 61476450) is 2-N-[[4-(dimethylamino)phenyl]methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[[4-(dimethylamino)phenyl]methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-[[4-(dimethylamino)phenyl]methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine is CC(C)C(CN(C)C)NCc1ccc(N(C)C)cc1.
What is the InChIKey of 2-N-[[4-(dimethylamino)phenyl]methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The InChIKey is XKBJTWNYQRQMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3/c1-13(2)16(12-18(3)4)17-11-14-7-9-15(10-8-14)19(5)6/h7-10,13,16-17H,11-12H2,1-6H3.
What are the key properties of 2-N-[[4-(dimethylamino)phenyl]methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
2-N-[[4-(dimethylamino)phenyl]methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine has a molecular weight of 263.43 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(dimethylamino)phenyl]methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 61476450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).