3-(butyliminomethyl)-N,N-dimethyl-4-(2-methylcyclopenta-1,3-dien-1-yl)aniline

C19H26N2 — CID 91527407

IUPAC3-(butyliminomethyl)-N,N-dimethyl-4-(2-methylcyclopenta-1,3-dien-1-yl)aniline
SMILESCCCC/N=C/c1cc(N(C)C)ccc1C1=C(C)C=CC1
InChIInChI=1S/C19H26N2/c1-5-6-12-20-14-16-13-17(21(3)4)10-11-19(16)18-9-7-8-15(18)2/h7-8,10-11,13-14H,5-6,9,12H2,1-4H3/b20-14+
InChIKeyHUEQBRXQSMKVKJ-XSFVSMFZSA-N
MW282.43 g/mol
LogP4.70
Rot. Bonds6

About 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methylcyclopenta-1,3-dien-1-yl)aniline

3-(butyliminomethyl)-N,N-dimethyl-4-(2-methylcyclopenta-1,3-dien-1-yl)aniline (PubChem CID 91527407) has the molecular formula C19H26N2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methylcyclopenta-1,3-dien-1-yl)aniline.

Molecular Properties

Compound Name3-(butyliminomethyl)-N,N-dimethyl-4-(2-methylcyclopenta-1,3-dien-1-yl)aniline
PubChem CID91527407
Molecular FormulaC19H26N2
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC Name3-(butyliminomethyl)-N,N-dimethyl-4-(2-methylcyclopenta-1,3-dien-1-yl)aniline
SMILESCCCC/N=C/c1cc(N(C)C)ccc1C1=C(C)C=CC1
InChIInChI=1S/C19H26N2/c1-5-6-12-20-14-16-13-17(21(3)4)10-11-19(16)18-9-7-8-15(18)2/h7-8,10-11,13-14H,5-6,9,12H2,1-4H3/b20-14+
InChIKeyHUEQBRXQSMKVKJ-XSFVSMFZSA-N
XLogP4.70
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methylcyclopenta-1,3-dien-1-yl)aniline?
The IUPAC name of 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methylcyclopenta-1,3-dien-1-yl)aniline (CID 91527407) is 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methylcyclopenta-1,3-dien-1-yl)aniline.
What is the SMILES notation for 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methylcyclopenta-1,3-dien-1-yl)aniline?
The canonical SMILES for 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methylcyclopenta-1,3-dien-1-yl)aniline is CCCC/N=C/c1cc(N(C)C)ccc1C1=C(C)C=CC1.
What is the InChIKey of 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methylcyclopenta-1,3-dien-1-yl)aniline?
The InChIKey is HUEQBRXQSMKVKJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H26N2/c1-5-6-12-20-14-16-13-17(21(3)4)10-11-19(16)18-9-7-8-15(18)2/h7-8,10-11,13-14H,5-6,9,12H2,1-4H3/b20-14+.
What are the key properties of 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methylcyclopenta-1,3-dien-1-yl)aniline?
3-(butyliminomethyl)-N,N-dimethyl-4-(2-methylcyclopenta-1,3-dien-1-yl)aniline has a molecular weight of 282.43 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butyliminomethyl)-N,N-dimethyl-4-(2-methylcyclopenta-1,3-dien-1-yl)aniline is sourced from PubChem (CID 91527407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).