4-N-[(5,5-dimethyloxolan-2-yl)methyl]-4-N-propylbenzene-1,4-diamine

C16H26N2O — CID 116522220

IUPAC4-N-[(5,5-dimethyloxolan-2-yl)methyl]-4-N-propylbenzene-1,4-diamine
SMILESCCCN(CC1CCC(C)(C)O1)c1ccc(N)cc1
InChIInChI=1S/C16H26N2O/c1-4-11-18(14-7-5-13(17)6-8-14)12-15-9-10-16(2,3)19-15/h5-8,15H,4,9-12,17H2,1-3H3
InChIKeyUNAXWPMNPQNSKY-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.44
Rot. Bonds5

About 4-N-[(5,5-dimethyloxolan-2-yl)methyl]-4-N-propylbenzene-1,4-diamine

4-N-[(5,5-dimethyloxolan-2-yl)methyl]-4-N-propylbenzene-1,4-diamine (PubChem CID 116522220) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 4-N-[(5,5-dimethyloxolan-2-yl)methyl]-4-N-propylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(5,5-dimethyloxolan-2-yl)methyl]-4-N-propylbenzene-1,4-diamine
PubChem CID116522220
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name4-N-[(5,5-dimethyloxolan-2-yl)methyl]-4-N-propylbenzene-1,4-diamine
SMILESCCCN(CC1CCC(C)(C)O1)c1ccc(N)cc1
InChIInChI=1S/C16H26N2O/c1-4-11-18(14-7-5-13(17)6-8-14)12-15-9-10-16(2,3)19-15/h5-8,15H,4,9-12,17H2,1-3H3
InChIKeyUNAXWPMNPQNSKY-UHFFFAOYSA-N
XLogP3.44
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Dimethyl-(4-{[(tetrahydro-furan-2-ylmethyl)-amino]-methyl}-phenyl)-amine hydrochloride
CID 2960152
N-[4-(diethylamino)phenyl]-N'-(tetrahydro-2-furanylmethyl)thiourea
CID 2956975
4-(2-Methylmorpholin-4-YL)aniline
CID 16775103
4-(8-Oxa-3-azabicyclo(3.2.1)octan-3-yl)aniline
CID 66392864
4-(2,6-Dimethylmorpholino)aniline
CID 2794566
N-[(oxolan-2-yl)methyl]aniline
CID 19811458
N,N-dimethyl-4-{[(tetrahydrofuran-2-ylmethyl)amino]methyl}aniline
CID 2960153
3-[4-(2,6-Dimethylmorpholin-4-yl)phenyl]-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 53619411
1-N-(2-ethoxycyclopentyl)-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 119052587
N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N'-phenylpropane-1,3-diamine
CID 132350536
4-fluoro-N-(oxolan-2-ylmethyl)aniline
CID 43179932
1-N-fluoro-4-methyl-1-N-(oxolan-2-ylmethyl)-3-N-phenylcyclohexane-1,3-diamine
CID 57080099

Frequently Asked Questions

What is the IUPAC name of 4-N-[(5,5-dimethyloxolan-2-yl)methyl]-4-N-propylbenzene-1,4-diamine?
The IUPAC name of 4-N-[(5,5-dimethyloxolan-2-yl)methyl]-4-N-propylbenzene-1,4-diamine (CID 116522220) is 4-N-[(5,5-dimethyloxolan-2-yl)methyl]-4-N-propylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(5,5-dimethyloxolan-2-yl)methyl]-4-N-propylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[(5,5-dimethyloxolan-2-yl)methyl]-4-N-propylbenzene-1,4-diamine is CCCN(CC1CCC(C)(C)O1)c1ccc(N)cc1.
What is the InChIKey of 4-N-[(5,5-dimethyloxolan-2-yl)methyl]-4-N-propylbenzene-1,4-diamine?
The InChIKey is UNAXWPMNPQNSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-4-11-18(14-7-5-13(17)6-8-14)12-15-9-10-16(2,3)19-15/h5-8,15H,4,9-12,17H2,1-3H3.
What are the key properties of 4-N-[(5,5-dimethyloxolan-2-yl)methyl]-4-N-propylbenzene-1,4-diamine?
4-N-[(5,5-dimethyloxolan-2-yl)methyl]-4-N-propylbenzene-1,4-diamine has a molecular weight of 262.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5,5-dimethyloxolan-2-yl)methyl]-4-N-propylbenzene-1,4-diamine is sourced from PubChem (CID 116522220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).