1-(3-amino-4-hex-5-enoxyphenyl)-1,3,3-trimethyl-6-pentoxy-2H-inden-5-amine

C29H42N2O2 — CID 165092044

IUPAC1-(3-amino-4-hex-5-enoxyphenyl)-1,3,3-trimethyl-6-pentoxy-2H-inden-5-amine
SMILESC=CCCCCOc1ccc(C2(C)CC(C)(C)c3cc(N)c(OCCCCC)cc32)cc1N
InChIInChI=1S/C29H42N2O2/c1-6-8-10-12-16-32-26-14-13-21(17-24(26)30)29(5)20-28(3,4)22-18-25(31)27(19-23(22)29)33-15-11-9-7-2/h6,13-14,17-19H,1,7-12,15-16,20,30-31H2,2-5H3
InChIKeyWWJUWTZCNPVARF-UHFFFAOYSA-N
MW450.67 g/mol
LogP7.14
Rot. Bonds12

About 1-(3-amino-4-hex-5-enoxyphenyl)-1,3,3-trimethyl-6-pentoxy-2H-inden-5-amine

1-(3-amino-4-hex-5-enoxyphenyl)-1,3,3-trimethyl-6-pentoxy-2H-inden-5-amine (PubChem CID 165092044) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is 1-(3-amino-4-hex-5-enoxyphenyl)-1,3,3-trimethyl-6-pentoxy-2H-inden-5-amine.

Molecular Properties

Compound Name1-(3-amino-4-hex-5-enoxyphenyl)-1,3,3-trimethyl-6-pentoxy-2H-inden-5-amine
PubChem CID165092044
Molecular FormulaC29H42N2O2
Molecular Weight450.67 g/mol
Exact Mass450.32
IUPAC Name1-(3-amino-4-hex-5-enoxyphenyl)-1,3,3-trimethyl-6-pentoxy-2H-inden-5-amine
SMILESC=CCCCCOc1ccc(C2(C)CC(C)(C)c3cc(N)c(OCCCCC)cc32)cc1N
InChIInChI=1S/C29H42N2O2/c1-6-8-10-12-16-32-26-14-13-21(17-24(26)30)29(5)20-28(3,4)22-18-25(31)27(19-23(22)29)33-15-11-9-7-2/h6,13-14,17-19H,1,7-12,15-16,20,30-31H2,2-5H3
InChIKeyWWJUWTZCNPVARF-UHFFFAOYSA-N
XLogP7.14
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-butoxy-3-(4-hydroxyphenyl)-1,1,3-trimethyl-2H-inden-5-ol
CID 139711635
3-(3-hydroxyphenyl)-1,1,3-trimethyl-6-propoxy-2H-inden-5-ol
CID 139711668
1,1,1',1'-tetramethyl-6,6'-dioctoxy-3,3'-spirobi[2H-indene]-5,5'-diol
CID 19356780
2,6,11-tris(oct-7-enoxy)-3,7,10-tripentoxytriphenylene
CID 10485782
1-(4-but-3-enoxyphenyl)-1,3,3-trimethyl-2H-indene
CID 152535870
5-methoxy-2-nonoxyaniline
CID 43128995
4-octoxy-3-undec-10-enoxybenzoic acid
CID 43833889
5-chloro-2-decoxyaniline
CID 55187694
5-bromo-2-hexoxyaniline
CID 28994958
4-octoxy-2-propoxyaniline
CID 63676334
2-butoxy-5-phenylaniline
CID 54853554
2-ethoxy-4-pentoxyaniline
CID 63678215

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-hex-5-enoxyphenyl)-1,3,3-trimethyl-6-pentoxy-2H-inden-5-amine?
The IUPAC name of 1-(3-amino-4-hex-5-enoxyphenyl)-1,3,3-trimethyl-6-pentoxy-2H-inden-5-amine (CID 165092044) is 1-(3-amino-4-hex-5-enoxyphenyl)-1,3,3-trimethyl-6-pentoxy-2H-inden-5-amine.
What is the SMILES notation for 1-(3-amino-4-hex-5-enoxyphenyl)-1,3,3-trimethyl-6-pentoxy-2H-inden-5-amine?
The canonical SMILES for 1-(3-amino-4-hex-5-enoxyphenyl)-1,3,3-trimethyl-6-pentoxy-2H-inden-5-amine is C=CCCCCOc1ccc(C2(C)CC(C)(C)c3cc(N)c(OCCCCC)cc32)cc1N.
What is the InChIKey of 1-(3-amino-4-hex-5-enoxyphenyl)-1,3,3-trimethyl-6-pentoxy-2H-inden-5-amine?
The InChIKey is WWJUWTZCNPVARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O2/c1-6-8-10-12-16-32-26-14-13-21(17-24(26)30)29(5)20-28(3,4)22-18-25(31)27(19-23(22)29)33-15-11-9-7-2/h6,13-14,17-19H,1,7-12,15-16,20,30-31H2,2-5H3.
What are the key properties of 1-(3-amino-4-hex-5-enoxyphenyl)-1,3,3-trimethyl-6-pentoxy-2H-inden-5-amine?
1-(3-amino-4-hex-5-enoxyphenyl)-1,3,3-trimethyl-6-pentoxy-2H-inden-5-amine has a molecular weight of 450.67 g/mol, XLogP of 7.14, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-hex-5-enoxyphenyl)-1,3,3-trimethyl-6-pentoxy-2H-inden-5-amine is sourced from PubChem (CID 165092044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).