7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine

C22H31NO — CID 21281226

IUPAC7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine
SMILESCc1ccccc1-c1c(C)cc(OCCCCCCCN)cc1C
InChIInChI=1S/C22H31NO/c1-17-11-7-8-12-21(17)22-18(2)15-20(16-19(22)3)24-14-10-6-4-5-9-13-23/h7-8,11-12,15-16H,4-6,9-10,13-14,23H2,1-3H3
InChIKeyYWQUMMGOBGCIEV-UHFFFAOYSA-N
MW325.50 g/mol
LogP5.57
Rot. Bonds9

About 7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine

7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine (PubChem CID 21281226) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is 7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine.

Molecular Properties

Compound Name7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine
PubChem CID21281226
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine
SMILESCc1ccccc1-c1c(C)cc(OCCCCCCCN)cc1C
InChIInChI=1S/C22H31NO/c1-17-11-7-8-12-21(17)22-18(2)15-20(16-19(22)3)24-14-10-6-4-5-9-13-23/h7-8,11-12,15-16H,4-6,9-10,13-14,23H2,1-3H3
InChIKeyYWQUMMGOBGCIEV-UHFFFAOYSA-N
XLogP5.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 55.57
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

tert-butyl-[3-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]propoxy]-dimethylsilane
CID 150234227
2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione
CID 21281146
5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene
CID 21281297
4-(5-aminopentoxy)-2-methylaniline
CID 164576762
2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione
CID 21281160
5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene
CID 21281265
5-(4-phenoxybutoxy)pentan-1-amine
CID 82352887
1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene
CID 70494142
[3-[4-(2-aminoethoxy)-2,6-dimethylphenyl]-2-methylphenyl]methyl acetate
CID 58083163
8-(4-methoxyphenoxy)octan-1-amine
CID 90318886
12-(1-methylanthracen-9-yl)oxydodecan-1-amine
CID 21280835
1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene
CID 21281277

Frequently Asked Questions

What is the IUPAC name of 7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine?
The IUPAC name of 7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine (CID 21281226) is 7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine.
What is the SMILES notation for 7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine?
The canonical SMILES for 7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine is Cc1ccccc1-c1c(C)cc(OCCCCCCCN)cc1C.
What is the InChIKey of 7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine?
The InChIKey is YWQUMMGOBGCIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO/c1-17-11-7-8-12-21(17)22-18(2)15-20(16-19(22)3)24-14-10-6-4-5-9-13-23/h7-8,11-12,15-16H,4-6,9-10,13-14,23H2,1-3H3.
What are the key properties of 7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine?
7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine has a molecular weight of 325.50 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-dimethyl-4-(2-methylphenyl)phenoxy]heptan-1-amine is sourced from PubChem (CID 21281226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).